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

C23H28N6O2 — CID 67834652

IUPAC1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C23H28N6O2/c1-16-8-10-17(11-9-16)24-23(31)26-20-22(30)28(3)19-7-5-4-6-18(19)21(25-20)29-14-12-27(2)13-15-29/h4-11,20H,12-15H2,1-3H3,(H2,24,26,31)/t20-/m0/s1
InChIKeyJXZGUIQWCIWTDN-FQEVSTJZSA-N
MW420.52 g/mol
LogP2.11
Rot. Bonds2

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

1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea (PubChem CID 67834652) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
PubChem CID67834652
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C23H28N6O2/c1-16-8-10-17(11-9-16)24-23(31)26-20-22(30)28(3)19-7-5-4-6-18(19)21(25-20)29-14-12-27(2)13-15-29/h4-11,20H,12-15H2,1-3H3,(H2,24,26,31)/t20-/m0/s1
InChIKeyJXZGUIQWCIWTDN-FQEVSTJZSA-N
XLogP2.11
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[5-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871744
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
CID 15288177
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67780564
1-(2,3-dihydro-1H-inden-5-yl)-3-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 70198575
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
CID 23353144
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide
CID 101143532
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68950379
1-(1-methyl-2-oxo-3H-indol-3-yl)-3-(4-methylphenyl)urea
CID 140967408
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea (CID 67834652) is 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is JXZGUIQWCIWTDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-8-10-17(11-9-16)24-23(31)26-20-22(30)28(3)19-7-5-4-6-18(19)21(25-20)29-14-12-27(2)13-15-29/h4-11,20H,12-15H2,1-3H3,(H2,24,26,31)/t20-/m0/s1.
What are the key properties of 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea?
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 420.52 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 67834652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).