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1508258-32-9 | 1H-Azepine-1-carboxylic acid, 3-(2-amino-7-chloro-1H-benzimidazol-1-yl)hexahydro-, 1,1-dimethylethyl ester, (3R)-
CAS No: 1508258-32-9 Catalog No: AG001MVH MDL No:
Product Description
Catalog Number:
AG001MVH
Chemical Name:
1H-Azepine-1-carboxylic acid, 3-(2-amino-7-chloro-1H-benzimidazol-1-yl)hexahydro-, 1,1-dimethylethyl ester, (3R)-
CAS Number:
1508258-32-9
Molecular Formula:
C18H25ClN4O2
Molecular Weight:
364.8697
IUPAC Name:
tert-butyl 3-(2-amino-7-chlorobenzimidazol-1-yl)azepane-1-carboxylate
InChI:
InChI=1S/C18H25ClN4O2/c1-18(2,3)25-17(24)22-10-5-4-7-12(11-22)23-15-13(19)8-6-9-14(15)21-16(23)20/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H2,20,21)
InChI Key:
RLOMMSBIWKGLDH-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC[C@H](C1)n1c(N)nc2c1c(Cl)ccc2)OC(C)(C)C
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.167g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.874g/mol
Monoisotopic Mass:
364.167g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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