1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea

C23H21N5O2 — CID 11741648

IUPAC1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccncc3N(C)C2=O)c1
InChIInChI=1S/C23H21N5O2/c1-15-7-6-10-17(13-15)25-23(30)27-21-22(29)28(2)19-14-24-12-11-18(19)20(26-21)16-8-4-3-5-9-16/h3-14,21H,1-2H3,(H2,25,27,30)
InChIKeyPGXLLGYCZGYICG-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.35
Rot. Bonds3

About 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea

1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea (PubChem CID 11741648) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea
PubChem CID11741648
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccncc3N(C)C2=O)c1
InChIInChI=1S/C23H21N5O2/c1-15-7-6-10-17(13-15)25-23(30)27-21-22(29)28(2)19-14-24-12-11-18(19)20(26-21)16-8-4-3-5-9-16/h3-14,21H,1-2H3,(H2,25,27,30)
InChIKeyPGXLLGYCZGYICG-UHFFFAOYSA-N
XLogP3.35
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.35
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-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea (CID 11741648) is 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccncc3N(C)C2=O)c1.
What is the InChIKey of 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea?
The InChIKey is PGXLLGYCZGYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15-7-6-10-17(13-15)25-23(30)27-21-22(29)28(2)19-14-24-12-11-18(19)20(26-21)16-8-4-3-5-9-16/h3-14,21H,1-2H3,(H2,25,27,30).
What are the key properties of 1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea?
1-(1-methyl-2-oxo-5-phenyl-3H-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea has a molecular weight of 399.45 g/mol, XLogP of 3.35, 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-pyrido[3,4-e][1,4]diazepin-3-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 11741648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).