1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride

C24H30ClN5O2 — CID 45262813

IUPAC1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIInChI=1S/C24H29N5O2.ClH/c1-17-10-9-11-18(16-17)25-24(31)27-21-23(30)28(2)20-13-6-5-12-19(20)22(26-21)29-14-7-3-4-8-15-29;/h5-6,9-13,16,21H,3-4,7-8,14-15H2,1-2H3,(H2,25,27,31);1H/t21-;/m0./s1
InChIKeyOGPFAIYKHAIIGS-BOXHHOBZSA-N
MW455.99 g/mol
LogP4.16
Rot. Bonds2

About 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride

1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride (PubChem CID 45262813) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
PubChem CID45262813
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl
InChIInChI=1S/C24H29N5O2.ClH/c1-17-10-9-11-18(16-17)25-24(31)27-21-23(30)28(2)20-13-6-5-12-19(20)22(26-21)29-14-7-3-4-8-15-29;/h5-6,9-13,16,21H,3-4,7-8,14-15H2,1-2H3,(H2,25,27,31);1H/t21-;/m0./s1
InChIKeyOGPFAIYKHAIIGS-BOXHHOBZSA-N
XLogP4.16
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride (CID 45262813) is 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride is Cc1cccc(NC(=O)N[C@@H]2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1.Cl.
What is the InChIKey of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The InChIKey is OGPFAIYKHAIIGS-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29N5O2.ClH/c1-17-10-9-11-18(16-17)25-24(31)27-21-23(30)28(2)20-13-6-5-12-19(20)22(26-21)29-14-7-3-4-8-15-29;/h5-6,9-13,16,21H,3-4,7-8,14-15H2,1-2H3,(H2,25,27,31);1H/t21-;/m0./s1.
What are the key properties of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride has a molecular weight of 455.99 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 45262813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).