4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C27H26N4O4 — CID 10205432

IUPAC4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1cccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C27H26N4O4/c1-31-22-9-4-3-8-21(22)24(18-11-13-19(14-12-18)25(28)33)30-26(27(31)34)29-23(32)15-10-17-6-5-7-20(16-17)35-2/h3-9,11-14,16,26H,10,15H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyLUSOQHITGVLBET-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.68
Rot. Bonds7

About 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10205432) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10205432
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1cccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C27H26N4O4/c1-31-22-9-4-3-8-21(22)24(18-11-13-19(14-12-18)25(28)33)30-26(27(31)34)29-23(32)15-10-17-6-5-7-20(16-17)35-2/h3-9,11-14,16,26H,10,15H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyLUSOQHITGVLBET-UHFFFAOYSA-N
XLogP2.68
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Diethyl-2-{3-[3-(3-methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetamide
CID 10459108
2-methoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279109
2-methoxy-4-nitro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279125
2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279126
4-chloro-2-methoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279325
5-fluoro-2-methoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279328
1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)urea
CID 10047411
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methoxyphenyl)-urea
CID 10341724
1-[1-(2-Dimethylamino-ethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-methoxy-phenyl)-urea
CID 10344702
1-(3-Methoxy-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10409534
(R)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methoxyphenyl)-urea
CID 10431936
N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-2-methoxybenzamide
CID 10526455

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10205432) is 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is COc1cccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is LUSOQHITGVLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-31-22-9-4-3-8-21(22)24(18-11-13-19(14-12-18)25(28)33)30-26(27(31)34)29-23(32)15-10-17-6-5-7-20(16-17)35-2/h3-9,11-14,16,26H,10,15H2,1-2H3,(H2,28,33)(H,29,32).
What are the key properties of 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10205432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).