ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

C26H31ClN4O5 — CID 59756195

IUPACethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H31ClN4O5/c1-3-36-24(32)15-28-26(34)30-17-19-6-4-5-7-23(19)31(16-18(30)2)25(33)21-9-8-20(14-22(21)27)29-10-12-35-13-11-29/h4-9,14,18H,3,10-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1
InChIKeyAFODFGDRSZVFMH-GOSISDBHSA-N
MW515.01 g/mol
LogP3.30
Rot. Bonds5

About ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 59756195) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
PubChem CID59756195
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC Nameethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2Cl)C[C@H]1C
InChIInChI=1S/C26H31ClN4O5/c1-3-36-24(32)15-28-26(34)30-17-19-6-4-5-7-23(19)31(16-18(30)2)25(33)21-9-8-20(14-22(21)27)29-10-12-35-13-11-29/h4-9,14,18H,3,10-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1
InChIKeyAFODFGDRSZVFMH-GOSISDBHSA-N
XLogP3.30
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

Fominoben
CID 3407
Benzamide, N-(3-chloro-2-((methyl(2-(4-morpholinyl)-2-oxoethyl)amino)methyl)phenyl)-, monohydrochloride
CID 3015003
2-chloro-4-morpholin-4-yl-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11320426
N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-yl-2-oxoethyl)amino]-3-methylbenzamide
CID 168293645
1-(3-Chlorophenyl)-3-[4-[4-morpholinyl(oxo)methyl]phenyl]urea
CID 650428
ethyl N-{[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}glycinate
CID 23723767
(2S)-2-[(2-chlorobenzoyl)amino]propionic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester
CID 25163553
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 44325345
4-(3-(4-chlorophenyl)ureido)-N-(2-morpholinoethyl)benzamide
CID 46889056
2-chloro-4-morpholino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 11619845
(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 156439930
Noleptan
CID 443983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 59756195) is ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2Cl)C[C@H]1C.
What is the InChIKey of ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
The InChIKey is AFODFGDRSZVFMH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-3-36-24(32)15-28-26(34)30-17-19-6-4-5-7-23(19)31(16-18(30)2)25(33)21-9-8-20(14-22(21)27)29-10-12-35-13-11-29/h4-9,14,18H,3,10-13,15-17H2,1-2H3,(H,28,34)/t18-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?
ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 515.01 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-1-(2-chloro-4-morpholin-4-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 59756195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).