1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C27H33N5O3 — CID 10624390

IUPAC1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CCCCCC2)c2c(C)cccc21
InChIInChI=1S/C27H33N5O3/c1-18-10-8-12-21(16-18)29-27(35)30-25-26(34)32(17-23(33)31-14-6-4-5-7-15-31)24-19(2)11-9-13-22(24)20(3)28-25/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H2,29,30,35)
InChIKeyOBRXBBFKDACVKO-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.01
Rot. Bonds4

About 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 10624390) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID10624390
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CCCCCC2)c2c(C)cccc21
InChIInChI=1S/C27H33N5O3/c1-18-10-8-12-21(16-18)29-27(35)30-25-26(34)32(17-23(33)31-14-6-4-5-7-15-31)24-19(2)11-9-13-22(24)20(3)28-25/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H2,29,30,35)
InChIKeyOBRXBBFKDACVKO-UHFFFAOYSA-N
XLogP4.01
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124626
1-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10743149
2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 15469008
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(hydroxymethyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15468989
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770
1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54425846
[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
CID 10721587
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea
CID 70124616
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea
CID 70125394
1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871713
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-hydroxyphenyl)urea
CID 70126932

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 10624390) is 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CCCCCC2)c2c(C)cccc21.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is OBRXBBFKDACVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18-10-8-12-21(16-18)29-27(35)30-25-26(34)32(17-23(33)31-14-6-4-5-7-15-31)24-19(2)11-9-13-22(24)20(3)28-25/h8-13,16,25H,4-7,14-15,17H2,1-3H3,(H2,29,30,35).
What are the key properties of 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 475.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).