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

C22H25N5O2 — CID 10453063

IUPAC1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C22H25N5O2/c1-15-8-7-9-16(14-15)23-22(29)25-19-21(28)26(2)18-11-4-3-10-17(18)20(24-19)27-12-5-6-13-27/h3-4,7-11,14,19H,5-6,12-13H2,1-2H3,(H2,23,25,29)
InChIKeyPGOJZWSRPJMLLS-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.96
Rot. Bonds2

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

1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea (PubChem CID 10453063) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea
PubChem CID10453063
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C22H25N5O2/c1-15-8-7-9-16(14-15)23-22(29)25-19-21(28)26(2)18-11-4-3-10-17(18)20(24-19)27-12-5-6-13-27/h3-4,7-11,14,19H,5-6,12-13H2,1-2H3,(H2,23,25,29)
InChIKeyPGOJZWSRPJMLLS-UHFFFAOYSA-N
XLogP2.96
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.96
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-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea (CID 10453063) is 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea?
The InChIKey is PGOJZWSRPJMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-8-7-9-16(14-15)23-22(29)25-19-21(28)26(2)18-11-4-3-10-17(18)20(24-19)27-12-5-6-13-27/h3-4,7-11,14,19H,5-6,12-13H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea?
1-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea has a molecular weight of 391.48 g/mol, XLogP of 2.96, 2 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-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 10453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).