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

C25H19F2N3O — CID 46336739

IUPACN,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1Cc2ccccc2-n2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O/c26-19-9-7-17(8-10-19)24-23-6-3-15-29(23)22-5-2-1-4-18(22)16-30(24)25(31)28-21-13-11-20(27)12-14-21/h1-15,24H,16H2,(H,28,31)
InChIKeyASSQLOMPORRVMR-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.89
Rot. Bonds2

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

N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336739) has the molecular formula C25H19F2N3O and a molecular weight of 415.44 g/mol. Its IUPAC name is N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336739
Molecular FormulaC25H19F2N3O
Molecular Weight415.44 g/mol
Exact Mass415.15
IUPAC NameN,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1Cc2ccccc2-n2cccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O/c26-19-9-7-17(8-10-19)24-23-6-3-15-29(23)22-5-2-1-4-18(22)16-30(24)25(31)28-21-13-11-20(27)12-14-21/h1-15,24H,16H2,(H,28,31)
InChIKeyASSQLOMPORRVMR-UHFFFAOYSA-N
XLogP5.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336739) is N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1ccc(F)cc1)N1Cc2ccccc2-n2cccc2C1c1ccc(F)cc1.
What is the InChIKey of N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is ASSQLOMPORRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O/c26-19-9-7-17(8-10-19)24-23-6-3-15-29(23)22-5-2-1-4-18(22)16-30(24)25(31)28-21-13-11-20(27)12-14-21/h1-15,24H,16H2,(H,28,31).
What are the key properties of N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).