(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H21BrFN3O — CID 92747490

IUPAC(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFN3O/c1-14(2)21-20-8-5-11-26(20)19-7-4-3-6-15(19)13-27(21)22(28)25-18-10-9-16(23)12-17(18)24/h3-12,14,21H,13H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyNETPCUOXOLGFMV-NRFANRHFSA-N
MW442.33 g/mol
LogP6.12
Rot. Bonds2

About (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747490) has the molecular formula C22H21BrFN3O and a molecular weight of 442.33 g/mol. Its IUPAC name is (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747490
Molecular FormulaC22H21BrFN3O
Molecular Weight442.33 g/mol
Exact Mass441.09
IUPAC Name(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFN3O/c1-14(2)21-20-8-5-11-26(20)19-7-4-3-6-15(19)13-27(21)22(28)25-18-10-9-16(23)12-17(18)24/h3-12,14,21H,13H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyNETPCUOXOLGFMV-NRFANRHFSA-N
XLogP6.12
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790235
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747503
N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734
(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747488
(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747463
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723938
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704
4-(2-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337333
(4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748063
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680
(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-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747490) is (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NETPCUOXOLGFMV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BrFN3O/c1-14(2)21-20-8-5-11-26(20)19-7-4-3-6-15(19)13-27(21)22(28)25-18-10-9-16(23)12-17(18)24/h3-12,14,21H,13H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 442.33 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).