1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide

C32H37FN4O3 — CID 166927205

IUPAC1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide
SMILESCCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N(C)CCc3ccc(F)cc3)cc21
InChIInChI=1S/C32H37FN4O3/c1-3-36-16-17-37(21-30(38)28-18-23-6-4-5-7-25(23)20-34-28)32(40)27-13-10-24(19-29(27)36)31(39)35(2)15-14-22-8-11-26(33)12-9-22/h4-13,19,28,30,34,38H,3,14-18,20-21H2,1-2H3/t28-,30+/m0/s1
InChIKeyHLZVFKDVULSNPE-MFMCTBQISA-N
MW544.67 g/mol
LogP3.50
Rot. Bonds8

About 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide

1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide (PubChem CID 166927205) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide
PubChem CID166927205
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide
SMILESCCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N(C)CCc3ccc(F)cc3)cc21
InChIInChI=1S/C32H37FN4O3/c1-3-36-16-17-37(21-30(38)28-18-23-6-4-5-7-25(23)20-34-28)32(40)27-13-10-24(19-29(27)36)31(39)35(2)15-14-22-8-11-26(33)12-9-22/h4-13,19,28,30,34,38H,3,14-18,20-21H2,1-2H3/t28-,30+/m0/s1
InChIKeyHLZVFKDVULSNPE-MFMCTBQISA-N
XLogP3.50
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927187
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927543
1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016222
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927200
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(2-methoxy-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927436
1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016220
(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 155636486
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298888
(4S)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298890
7-[(1-acetylpiperidin-4-yl)amino]-4-ethyl-2-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155284908
2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one;2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 158875604
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide (CID 166927205) is 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide is CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N(C)CCc3ccc(F)cc3)cc21.
What is the InChIKey of 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide?
The InChIKey is HLZVFKDVULSNPE-MFMCTBQISA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-3-36-16-17-37(21-30(38)28-18-23-6-4-5-7-25(23)20-34-28)32(40)27-13-10-24(19-29(27)36)31(39)35(2)15-14-22-8-11-26(33)12-9-22/h4-13,19,28,30,34,38H,3,14-18,20-21H2,1-2H3/t28-,30+/m0/s1.
What are the key properties of 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide?
1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-N-methyl-5-oxo-2,3-dihydro-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 166927205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).