8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one

C26H27F3N6O2 — CID 121371495

IUPAC8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCc1cc(F)c(Nc2ccnc3c2C(=O)Nc2cc(CN4CCN(CC(F)F)CC4)ccc2N3)cc1O
InChIInChI=1S/C26H27F3N6O2/c1-15-10-17(27)20(12-22(15)36)31-19-4-5-30-25-24(19)26(37)33-21-11-16(2-3-18(21)32-25)13-34-6-8-35(9-7-34)14-23(28)29/h2-5,10-12,23,36H,6-9,13-14H2,1H3,(H,33,37)(H2,30,31,32)
InChIKeyGAKOWURXFQKQGU-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.67
Rot. Bonds6

About 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one

8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 121371495) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID121371495
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCc1cc(F)c(Nc2ccnc3c2C(=O)Nc2cc(CN4CCN(CC(F)F)CC4)ccc2N3)cc1O
InChIInChI=1S/C26H27F3N6O2/c1-15-10-17(27)20(12-22(15)36)31-19-4-5-30-25-24(19)26(37)33-21-11-16(2-3-18(21)32-25)13-34-6-8-35(9-7-34)14-23(28)29/h2-5,10-12,23,36H,6-9,13-14H2,1H3,(H,33,37)(H2,30,31,32)
InChIKeyGAKOWURXFQKQGU-UHFFFAOYSA-N
XLogP4.67
TPSA92.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one (CID 121371495) is 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one is Cc1cc(F)c(Nc2ccnc3c2C(=O)Nc2cc(CN4CCN(CC(F)F)CC4)ccc2N3)cc1O.
What is the InChIKey of 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is GAKOWURXFQKQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-15-10-17(27)20(12-22(15)36)31-19-4-5-30-25-24(19)26(37)33-21-11-16(2-3-18(21)32-25)13-34-6-8-35(9-7-34)14-23(28)29/h2-5,10-12,23,36H,6-9,13-14H2,1H3,(H,33,37)(H2,30,31,32).
What are the key properties of 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 512.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-(2-fluoro-5-hydroxy-4-methylanilino)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 121371495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).