[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol

C24H28F4N4O3 — CID 139452652

IUPAC[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol
SMILESOC(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2ccc([C@@H]3COCCO3)cc21
InChIInChI=1S/C24H28F4N4O3/c25-18-9-17-12-32(23(33)15-3-5-31(6-4-15)14-24(26,27)28)20-10-16(21-13-34-7-8-35-21)1-2-19(20)30-22(17)29-11-18/h1-2,9-11,15,21,23,33H,3-8,12-14H2,(H,29,30)/t21-,23?/m0/s1
InChIKeyLYOJTNQANQBOTI-BBQAJUCSSA-N
MW496.51 g/mol
LogP3.96
Rot. Bonds4

About [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol

[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol (PubChem CID 139452652) has the molecular formula C24H28F4N4O3 and a molecular weight of 496.51 g/mol. Its IUPAC name is [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol
PubChem CID139452652
Molecular FormulaC24H28F4N4O3
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Name[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol
SMILESOC(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2ccc([C@@H]3COCCO3)cc21
InChIInChI=1S/C24H28F4N4O3/c25-18-9-17-12-32(23(33)15-3-5-31(6-4-15)14-24(26,27)28)20-10-16(21-13-34-7-8-35-21)1-2-19(20)30-22(17)29-11-18/h1-2,9-11,15,21,23,33H,3-8,12-14H2,(H,29,30)/t21-,23?/m0/s1
InChIKeyLYOJTNQANQBOTI-BBQAJUCSSA-N
XLogP3.96
TPSA70.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol with MolForge

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Related Compounds

[3,9-difluoro-8-(6-oxa-2-azaspiro[3.5]nonan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 129080727
tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
CID 129080716
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389541
(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 129102555
[8-[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389857
[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 145303947
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 129080731
[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 155072575
(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
CID 129102775
[4-[[8-(3,6-dihydro-2H-pyran-4-yl)-6-(4-methoxyiminocyclohexanecarbonyl)-5H-pyrido[3,2-c][1,5]benzodiazepin-11-yl]oxyimino]cyclohexyl]-[8-(1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389812
(3,9-difluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 155072493
5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117104

Frequently Asked Questions

What is the IUPAC name of [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol?
The IUPAC name of [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol (CID 139452652) is [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol?
The canonical SMILES for [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol is OC(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2ccc([C@@H]3COCCO3)cc21.
What is the InChIKey of [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol?
The InChIKey is LYOJTNQANQBOTI-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H28F4N4O3/c25-18-9-17-12-32(23(33)15-3-5-31(6-4-15)14-24(26,27)28)20-10-16(21-13-34-7-8-35-21)1-2-19(20)30-22(17)29-11-18/h1-2,9-11,15,21,23,33H,3-8,12-14H2,(H,29,30)/t21-,23?/m0/s1.
What are the key properties of [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol?
[8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol has a molecular weight of 496.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R)-1,4-dioxan-2-yl]-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 139452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).