1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C28H37N5O2 — CID 10672231

IUPAC1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21
InChIInChI=1S/C28H37N5O2/c1-5-17-33-23-12-7-6-11-21(23)24(22-13-14-28(3,4)15-16-29-22)31-25(26(33)34)32-27(35)30-20-10-8-9-19(2)18-20/h6-12,18,22,25,29H,5,13-17H2,1-4H3,(H2,30,32,35)/t22-,25+/m1/s1
InChIKeyYCUOUSYLFOADST-RDGATRHJSA-N
MW475.64 g/mol
LogP4.86
Rot. Bonds5

About 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 10672231) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID10672231
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21
InChIInChI=1S/C28H37N5O2/c1-5-17-33-23-12-7-6-11-21(23)24(22-13-14-28(3,4)15-16-29-22)31-25(26(33)34)32-27(35)30-20-10-8-9-19(2)18-20/h6-12,18,22,25,29H,5,13-17H2,1-4H3,(H2,30,32,35)/t22-,25+/m1/s1
InChIKeyYCUOUSYLFOADST-RDGATRHJSA-N
XLogP4.86
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
1-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
CID 67834485
1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
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-(3-cyclopentyl-3-oxopropyl)-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67837914
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67835217
1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 11729474
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 10672231) is 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21.
What is the InChIKey of 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is YCUOUSYLFOADST-RDGATRHJSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-5-17-33-23-12-7-6-11-21(23)24(22-13-14-28(3,4)15-16-29-22)31-25(26(33)34)32-27(35)30-20-10-8-9-19(2)18-20/h6-12,18,22,25,29H,5,13-17H2,1-4H3,(H2,30,32,35)/t22-,25+/m1/s1.
What are the key properties of 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 475.64 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).