ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate

C29H26FN3O3 — CID 92747198

IUPACethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O3/c1-2-36-27(34)18-20-9-15-24(16-10-20)31-29(35)33-19-22-6-3-4-7-25(22)32-17-5-8-26(32)28(33)21-11-13-23(30)14-12-21/h3-17,28H,2,18-19H2,1H3,(H,31,35)/t28-/m0/s1
InChIKeyHYJBBKPFCVHZBC-NDEPHWFRSA-N
MW483.54 g/mol
LogP5.86
Rot. Bonds5

About ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate (PubChem CID 92747198) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate
PubChem CID92747198
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Nameethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN3O3/c1-2-36-27(34)18-20-9-15-24(16-10-20)31-29(35)33-19-22-6-3-4-7-25(22)32-17-5-8-26(32)28(33)21-11-13-23(30)14-12-21/h3-17,28H,2,18-19H2,1H3,(H,31,35)/t28-/m0/s1
InChIKeyHYJBBKPFCVHZBC-NDEPHWFRSA-N
XLogP5.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
(4S)-4-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747188
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
ethyl 2-[4-[[(7R)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenyl]acetate
CID 98220577
(4R)-N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747193
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748427
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate (CID 92747198) is ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate?
The InChIKey is HYJBBKPFCVHZBC-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-2-36-27(34)18-20-9-15-24(16-10-20)31-29(35)33-19-22-6-3-4-7-25(22)32-17-5-8-26(32)28(33)21-11-13-23(30)14-12-21/h3-17,28H,2,18-19H2,1H3,(H,31,35)/t28-/m0/s1.
What are the key properties of ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate has a molecular weight of 483.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 92747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).