(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one

C21H27N3O2 — CID 70125524

IUPAC(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1N(CC(=O)C1CC1)C(=O)[C@@H](N)N=C2C1CCCCC1
InChIInChI=1S/C21H27N3O2/c1-13-6-5-9-16-18(15-7-3-2-4-8-15)23-20(22)21(26)24(19(13)16)12-17(25)14-10-11-14/h5-6,9,14-15,20H,2-4,7-8,10-12,22H2,1H3/t20-/m0/s1
InChIKeyKJICYAUTGFOCSR-FQEVSTJZSA-N
MW353.47 g/mol
LogP2.97
Rot. Bonds4

About (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one

(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 70125524) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID70125524
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1N(CC(=O)C1CC1)C(=O)[C@@H](N)N=C2C1CCCCC1
InChIInChI=1S/C21H27N3O2/c1-13-6-5-9-16-18(15-7-3-2-4-8-15)23-20(22)21(26)24(19(13)16)12-17(25)14-10-11-14/h5-6,9,14-15,20H,2-4,7-8,10-12,22H2,1H3/t20-/m0/s1
InChIKeyKJICYAUTGFOCSR-FQEVSTJZSA-N
XLogP2.97
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one (CID 70125524) is (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one is Cc1cccc2c1N(CC(=O)C1CC1)C(=O)[C@@H](N)N=C2C1CCCCC1.
What is the InChIKey of (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KJICYAUTGFOCSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13-6-5-9-16-18(15-7-3-2-4-8-15)23-20(22)21(26)24(19(13)16)12-17(25)14-10-11-14/h5-6,9,14-15,20H,2-4,7-8,10-12,22H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 353.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70125524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).