(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C47H36F2N6O4 — CID 89183575

IUPAC(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)O)nc(CCCCCc3nc(C(=O)O)c4n3-c3ccc(C#C)cc3C(c3ccccc3F)=N[C@H]4C)n1-2
InChIInChI=1S/C47H36F2N6O4/c1-5-28-20-22-36-32(24-28)40(30-14-10-12-16-34(30)48)50-26(3)44-42(46(56)57)52-38(54(36)44)18-8-7-9-19-39-53-43(47(58)59)45-27(4)51-41(31-15-11-13-17-35(31)49)33-25-29(6-2)21-23-37(33)55(39)45/h1-2,10-17,20-27H,7-9,18-19H2,3-4H3,(H,56,57)(H,58,59)/t26-,27-/m0/s1
InChIKeyMCFUFOBTBFVLPD-SVBPBHIXSA-N
MW786.84 g/mol
LogP8.47
Rot. Bonds10

About (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 89183575) has the molecular formula C47H36F2N6O4 and a molecular weight of 786.84 g/mol. Its IUPAC name is (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID89183575
Molecular FormulaC47H36F2N6O4
Molecular Weight786.84 g/mol
Exact Mass786.28
IUPAC Name(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)O)nc(CCCCCc3nc(C(=O)O)c4n3-c3ccc(C#C)cc3C(c3ccccc3F)=N[C@H]4C)n1-2
InChIInChI=1S/C47H36F2N6O4/c1-5-28-20-22-36-32(24-28)40(30-14-10-12-16-34(30)48)50-26(3)44-42(46(56)57)52-38(54(36)44)18-8-7-9-19-39-53-43(47(58)59)45-27(4)51-41(31-15-11-13-17-35(31)49)33-25-29(6-2)21-23-37(33)55(39)45/h1-2,10-17,20-27H,7-9,18-19H2,3-4H3,(H,56,57)(H,58,59)/t26-,27-/m0/s1
InChIKeyMCFUFOBTBFVLPD-SVBPBHIXSA-N
XLogP8.47
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.84
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid with MolForge

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Related Compounds

[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
CID 89183561
(4R)-8-ethynyl-6-(2-fluorophenyl)-N,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-ethynyl-6-(2-fluorophenyl)-N,N,4-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 161402291
5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 130439887
ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177189609
(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439863
(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439791
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 51035166
[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate
CID 54468334
(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177297112
2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065278

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 89183575) is (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)O)nc(CCCCCc3nc(C(=O)O)c4n3-c3ccc(C#C)cc3C(c3ccccc3F)=N[C@H]4C)n1-2.
What is the InChIKey of (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is MCFUFOBTBFVLPD-SVBPBHIXSA-N. The full InChI is InChI=1S/C47H36F2N6O4/c1-5-28-20-22-36-32(24-28)40(30-14-10-12-16-34(30)48)50-26(3)44-42(46(56)57)52-38(54(36)44)18-8-7-9-19-39-53-43(47(58)59)45-27(4)51-41(31-15-11-13-17-35(31)49)33-25-29(6-2)21-23-37(33)55(39)45/h1-2,10-17,20-27H,7-9,18-19H2,3-4H3,(H,56,57)(H,58,59)/t26-,27-/m0/s1.
What are the key properties of (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
(4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 786.84 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-[(4S)-3-carboxy-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]pentyl]-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 89183575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).