1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea

C26H21N5O2 — CID 10252412

IUPAC1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea
SMILESCN1C(=O)C(NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H21N5O2/c1-31-21-14-8-6-12-19(21)23(18-10-3-2-4-11-18)29-24(25(31)32)30-26(33)28-22-16-15-17-9-5-7-13-20(17)27-22/h2-16,24H,1H3,(H2,27,28,30,33)
InChIKeyJLPAWQQFBRNSBM-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.20
Rot. Bonds3

About 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea (PubChem CID 10252412) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea
PubChem CID10252412
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea
SMILESCN1C(=O)C(NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H21N5O2/c1-31-21-14-8-6-12-19(21)23(18-10-3-2-4-11-18)29-24(25(31)32)30-26(33)28-22-16-15-17-9-5-7-13-20(17)27-22/h2-16,24H,1H3,(H2,27,28,30,33)
InChIKeyJLPAWQQFBRNSBM-UHFFFAOYSA-N
XLogP4.20
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea?
The IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea (CID 10252412) is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea is CN1C(=O)C(NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea?
The InChIKey is JLPAWQQFBRNSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-31-21-14-8-6-12-19(21)23(18-10-3-2-4-11-18)29-24(25(31)32)30-26(33)28-22-16-15-17-9-5-7-13-20(17)27-22/h2-16,24H,1H3,(H2,27,28,30,33).
What are the key properties of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea?
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea has a molecular weight of 435.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-quinolin-2-ylurea is sourced from PubChem (CID 10252412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).