[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

C25H18F2N2O — CID 22405331

IUPAC[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(-c2cc(F)cc(F)c2)cc1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H18F2N2O/c26-21-12-20(13-22(27)14-21)17-7-9-18(10-8-17)25(30)29-16-23-5-3-11-28(23)15-19-4-1-2-6-24(19)29/h1-14H,15-16H2
InChIKeyBLTYNERWSWSLRZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.64
Rot. Bonds2

About [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (PubChem CID 22405331) has the molecular formula C25H18F2N2O and a molecular weight of 400.43 g/mol. Its IUPAC name is [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
PubChem CID22405331
Molecular FormulaC25H18F2N2O
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc(-c2cc(F)cc(F)c2)cc1)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C25H18F2N2O/c26-21-12-20(13-22(27)14-21)17-7-9-18(10-8-17)25(30)29-16-23-5-3-11-28(23)15-19-4-1-2-6-24(19)29/h1-14H,15-16H2
InChIKeyBLTYNERWSWSLRZ-UHFFFAOYSA-N
XLogP5.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The IUPAC name of [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (CID 22405331) is [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.
What is the SMILES notation for [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The canonical SMILES for [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is O=C(c1ccc(-c2cc(F)cc(F)c2)cc1)N1Cc2cccn2Cc2ccccc21.
What is the InChIKey of [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The InChIKey is BLTYNERWSWSLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O/c26-21-12-20(13-22(27)14-21)17-7-9-18(10-8-17)25(30)29-16-23-5-3-11-28(23)15-19-4-1-2-6-24(19)29/h1-14H,15-16H2.
What are the key properties of [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
[4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 400.43 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-difluorophenyl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 22405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).