(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H26FN3O — CID 92723938

IUPAC(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C28H26FN3O/c1-19(2)20-13-15-21(16-14-20)27-26-12-7-17-31(26)25-11-6-3-8-22(25)18-32(27)28(33)30-24-10-5-4-9-23(24)29/h3-17,19,27H,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyALJMDLFSGCJOTK-HHHXNRCGSA-N
MW439.53 g/mol
LogP6.88
Rot. Bonds3

About (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723938) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92723938
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C28H26FN3O/c1-19(2)20-13-15-21(16-14-20)27-26-12-7-17-31(26)25-11-6-3-8-22(25)18-32(27)28(33)30-24-10-5-4-9-23(24)29/h3-17,19,27H,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyALJMDLFSGCJOTK-HHHXNRCGSA-N
XLogP6.88
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747137
N-(2,3-dimethylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939946
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748589
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704
1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 92880279
1-[4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 46378369
(9S)-N-(2-fluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874207
(4S)-N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747812
N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336953
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
N-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336869

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723938) is (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ALJMDLFSGCJOTK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-19(2)20-13-15-21(16-14-20)27-26-12-7-17-31(26)25-11-6-3-8-22(25)18-32(27)28(33)30-24-10-5-4-9-23(24)29/h3-17,19,27H,18H2,1-2H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).