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

C25H29N3O2 — CID 70124592

IUPAC(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccccc1C(=O)CN1C(=O)[C@@H](N)N=C(C2CCCCC2)c2cccc(C)c21
InChIInChI=1S/C25H29N3O2/c1-16-9-6-7-13-19(16)21(29)15-28-23-17(2)10-8-14-20(23)22(27-24(26)25(28)30)18-11-4-3-5-12-18/h6-10,13-14,18,24H,3-5,11-12,15,26H2,1-2H3/t24-/m0/s1
InChIKeyPMUWBJICJGHOCI-DEOSSOPVSA-N
MW403.53 g/mol
LogP4.19
Rot. Bonds4

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

(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 70124592) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one
PubChem CID70124592
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1ccccc1C(=O)CN1C(=O)[C@@H](N)N=C(C2CCCCC2)c2cccc(C)c21
InChIInChI=1S/C25H29N3O2/c1-16-9-6-7-13-19(16)21(29)15-28-23-17(2)10-8-14-20(23)22(27-24(26)25(28)30)18-11-4-3-5-12-18/h6-10,13-14,18,24H,3-5,11-12,15,26H2,1-2H3/t24-/m0/s1
InChIKeyPMUWBJICJGHOCI-DEOSSOPVSA-N
XLogP4.19
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.19
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-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one (CID 70124592) is (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one is Cc1ccccc1C(=O)CN1C(=O)[C@@H](N)N=C(C2CCCCC2)c2cccc(C)c21.
What is the InChIKey of (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is PMUWBJICJGHOCI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-9-6-7-13-19(16)21(29)15-28-23-17(2)10-8-14-20(23)22(27-24(26)25(28)30)18-11-4-3-5-12-18/h6-10,13-14,18,24H,3-5,11-12,15,26H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one?
(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.19, 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-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70124592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).