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

C24H30ClN5O2 — CID 45262864

IUPAC1-[(3S)-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-;/m1./s1
InChIKeyOGPFAIYKHAIIGS-ZMBIFBSDSA-N
MW455.99 g/mol
LogP4.16
Rot. Bonds2

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

1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride (PubChem CID 45262864) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
PubChem CID45262864
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name1-[(3S)-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-;/m1./s1
InChIKeyOGPFAIYKHAIIGS-ZMBIFBSDSA-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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Related Compounds

Imidocarb
CID 21389
L 365260
CID 5311201
Imidocarb Hydrochloride
CID 21388
L 740093
CID 132980
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
(R)-1-(5-(3-Azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(m-tolyl)urea
CID 10478703
2-[6-(3-aminophenyl)-3-(butylamino)-5-chloro-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
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2-[6-(3-aminophenyl)-5-chloro-3-(ethylamino)-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11826539
[125I]-Bdz2
CID 44572147
1-[(3R)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride
CID 9869845

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride (CID 45262864) is 1-[(3S)-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-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[(3S)-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-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
The InChIKey is OGPFAIYKHAIIGS-ZMBIFBSDSA-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-;/m1./s1.
What are the key properties of 1-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride?
1-[(3S)-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-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 45262864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).