2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide

C31H31N7O4 — CID 23373656

IUPAC2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1
InChIInChI=1S/C31H31N7O4/c1-36(24-10-3-2-4-11-24)28(39)21-38-27-13-6-5-12-25(27)26(20-37-14-16-42-17-15-37)34-29(30(38)40)35-31(41)33-23-9-7-8-22(18-23)19-32/h2-13,18,29H,14-17,20-21H2,1H3,(H2,33,35,41)
InChIKeyXOYKNRPKAOVGLW-UHFFFAOYSA-N
MW565.63 g/mol
LogP2.84
Rot. Bonds7

About 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide

2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 23373656) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID23373656
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1
InChIInChI=1S/C31H31N7O4/c1-36(24-10-3-2-4-11-24)28(39)21-38-27-13-6-5-12-25(27)26(20-37-14-16-42-17-15-37)34-29(30(38)40)35-31(41)33-23-9-7-8-22(18-23)19-32/h2-13,18,29H,14-17,20-21H2,1H3,(H2,33,35,41)
InChIKeyXOYKNRPKAOVGLW-UHFFFAOYSA-N
XLogP2.84
TPSA130.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide (CID 23373656) is 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(CN2CCOCC2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is XOYKNRPKAOVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-36(24-10-3-2-4-11-24)28(39)21-38-27-13-6-5-12-25(27)26(20-37-14-16-42-17-15-37)34-29(30(38)40)35-31(41)33-23-9-7-8-22(18-23)19-32/h2-13,18,29H,14-17,20-21H2,1H3,(H2,33,35,41).
What are the key properties of 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide?
2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 565.63 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyanophenyl)carbamoylamino]-5-(morpholin-4-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 23373656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).