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

C23H28N6O2 — CID 11729474

IUPAC1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)
InChIKeyKKTVXTKJKYRMBP-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.11
Rot. Bonds2

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

1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 11729474) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID11729474
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)
InChIKeyKKTVXTKJKYRMBP-UHFFFAOYSA-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-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
CID 67834652
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-(3-methylphenyl)-3-[(3R)-2-oxo-1-propyl-5-thiomorpholin-4-yl-3H-1,4-benzodiazepin-3-yl]urea
CID 67834485
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67780564
1-[(3R)-5-(cyclohexylamino)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70196789
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-(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
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-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea
CID 19019326

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 11729474) is 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is KKTVXTKJKYRMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31).
What are the key properties of 1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-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-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).