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

C25H18ClF2N3O — CID 92723982

IUPAC(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1Cc2ccccc2-n2cccc2[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C25H18ClF2N3O/c26-20-7-2-3-8-21(20)29-25(32)31-15-16-6-1-4-9-22(16)30-11-5-10-23(30)24(31)17-12-18(27)14-19(28)13-17/h1-14,24H,15H2,(H,29,32)/t24-/m1/s1
InChIKeyWJFFRRKSGCIUAR-XMMPIXPASA-N
MW449.89 g/mol
LogP6.55
Rot. Bonds2

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

(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723982) has the molecular formula C25H18ClF2N3O and a molecular weight of 449.89 g/mol. Its IUPAC name is (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92723982
Molecular FormulaC25H18ClF2N3O
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1Cc2ccccc2-n2cccc2[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C25H18ClF2N3O/c26-20-7-2-3-8-21(20)29-25(32)31-15-16-6-1-4-9-22(16)30-11-5-10-23(30)24(31)17-12-18(27)14-19(28)13-17/h1-14,24H,15H2,(H,29,32)/t24-/m1/s1
InChIKeyWJFFRRKSGCIUAR-XMMPIXPASA-N
XLogP6.55
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939961
(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
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723996
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747137
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 46337084
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723982) is (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1ccccc1Cl)N1Cc2ccccc2-n2cccc2[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is WJFFRRKSGCIUAR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H18ClF2N3O/c26-20-7-2-3-8-21(20)29-25(32)31-15-16-6-1-4-9-22(16)30-11-5-10-23(30)24(31)17-12-18(27)14-19(28)13-17/h1-14,24H,15H2,(H,29,32)/t24-/m1/s1.
What are the key properties of (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).