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

C20H17F2N3O — CID 92747734

IUPAC(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O/c1-13-18-7-4-10-24(18)19-6-3-2-5-14(19)12-25(13)20(26)23-17-9-8-15(21)11-16(17)22/h2-11,13H,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyUQGCBTIOWWJHIR-ZDUSSCGKSA-N
MW353.37 g/mol
LogP4.86
Rot. Bonds1

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

(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747734) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747734
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O/c1-13-18-7-4-10-24(18)19-6-3-2-5-14(19)12-25(13)20(26)23-17-9-8-15(21)11-16(17)22/h2-11,13H,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyUQGCBTIOWWJHIR-ZDUSSCGKSA-N
XLogP4.86
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704
(4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748063
4-(2-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337333
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336953
(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747716
(4S)-N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747812
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747490
N-(3-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747137

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747734) is (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is C[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UQGCBTIOWWJHIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F2N3O/c1-13-18-7-4-10-24(18)19-6-3-2-5-14(19)12-25(13)20(26)23-17-9-8-15(21)11-16(17)22/h2-11,13H,12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 353.37 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).