4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H21F2N3O — CID 46337118

IUPAC4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F2N3O/c1-14(2)25-22(28)27-13-15-6-3-4-7-19(15)26-9-5-8-20(26)21(27)16-10-17(23)12-18(24)11-16/h3-12,14,21H,13H2,1-2H3,(H,25,28)
InChIKeyAQIOXDJXXCMPTO-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.78
Rot. Bonds2

About 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337118) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337118
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F2N3O/c1-14(2)25-22(28)27-13-15-6-3-4-7-19(15)26-9-5-8-20(26)21(27)16-10-17(23)12-18(24)11-16/h3-12,14,21H,13H2,1-2H3,(H,25,28)
InChIKeyAQIOXDJXXCMPTO-UHFFFAOYSA-N
XLogP4.78
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723996
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748298
(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724023
4-(3,5-difluorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939961
4-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337081
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160
(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723998
4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790047
N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337026
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 46337084

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337118) is 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is AQIOXDJXXCMPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-14(2)25-22(28)27-13-15-6-3-4-7-19(15)26-9-5-8-20(26)21(27)16-10-17(23)12-18(24)11-16/h3-12,14,21H,13H2,1-2H3,(H,25,28).
What are the key properties of 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).