4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H26FN3O2 — CID 50790245

IUPAC4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O2/c1-2-34-24-15-11-21(12-16-24)27-26-8-5-17-31(26)25-7-4-3-6-22(25)19-32(27)28(33)30-18-20-9-13-23(29)14-10-20/h3-17,27H,2,18-19H2,1H3,(H,30,33)
InChIKeyUTCCHONHHPWCSL-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.83
Rot. Bonds5

About 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790245) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790245
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O2/c1-2-34-24-15-11-21(12-16-24)27-26-8-5-17-31(26)25-7-4-3-6-22(25)19-32(27)28(33)30-18-20-9-13-23(29)14-10-20/h3-17,27H,2,18-19H2,1H3,(H,30,33)
InChIKeyUTCCHONHHPWCSL-UHFFFAOYSA-N
XLogP5.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747343
(4R)-N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747193
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
N-(3,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790159
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790308
(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277
7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340312
(4S)-4-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747242
ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 92747232
ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate
CID 92747198

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790245) is 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UTCCHONHHPWCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-2-34-24-15-11-21(12-16-24)27-26-8-5-17-31(26)25-7-4-3-6-22(25)19-32(27)28(33)30-18-20-9-13-23(29)14-10-20/h3-17,27H,2,18-19H2,1H3,(H,30,33).
What are the key properties of 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).