(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one

C26H33F3N6O3 — CID 166648936

IUPAC(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one
SMILESC[C@@H]1Cc2ccc3c(c2[C@@H](c2ccc(NC4CN(CCCF)C4)cn2)N1CC(F)(F)CO)C(O)NNC3=O
InChIInChI=1S/C26H33F3N6O3/c1-15-9-16-3-5-19-22(25(38)33-32-24(19)37)21(16)23(35(15)13-26(28,29)14-36)20-6-4-17(10-30-20)31-18-11-34(12-18)8-2-7-27/h3-6,10,15,18,23,25,31,33,36,38H,2,7-9,11-14H2,1H3,(H,32,37)/t15-,23-,25?/m1/s1
InChIKeyOPIVJPJTENUZFI-RERKAZGLSA-N
MW534.58 g/mol
LogP1.74
Rot. Bonds9

About (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one

(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one (PubChem CID 166648936) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one.

Molecular Properties

Compound Name(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one
PubChem CID166648936
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one
SMILESC[C@@H]1Cc2ccc3c(c2[C@@H](c2ccc(NC4CN(CCCF)C4)cn2)N1CC(F)(F)CO)C(O)NNC3=O
InChIInChI=1S/C26H33F3N6O3/c1-15-9-16-3-5-19-22(25(38)33-32-24(19)37)21(16)23(35(15)13-26(28,29)14-36)20-6-4-17(10-30-20)31-18-11-34(12-18)8-2-7-27/h3-6,10,15,18,23,25,31,33,36,38H,2,7-9,11-14H2,1H3,(H,32,37)/t15-,23-,25?/m1/s1
InChIKeyOPIVJPJTENUZFI-RERKAZGLSA-N
XLogP1.74
TPSA112.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one?
The IUPAC name of (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one (CID 166648936) is (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one.
What is the SMILES notation for (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one?
The canonical SMILES for (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one is C[C@@H]1Cc2ccc3c(c2[C@@H](c2ccc(NC4CN(CCCF)C4)cn2)N1CC(F)(F)CO)C(O)NNC3=O.
What is the InChIKey of (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one?
The InChIKey is OPIVJPJTENUZFI-RERKAZGLSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-15-9-16-3-5-19-22(25(38)33-32-24(19)37)21(16)23(35(15)13-26(28,29)14-36)20-6-4-17(10-30-20)31-18-11-34(12-18)8-2-7-27/h3-6,10,15,18,23,25,31,33,36,38H,2,7-9,11-14H2,1H3,(H,32,37)/t15-,23-,25?/m1/s1.
What are the key properties of (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one?
(8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one has a molecular weight of 534.58 g/mol, XLogP of 1.74, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10S)-9-(2,2-difluoro-3-hydroxypropyl)-10-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-1-hydroxy-8-methyl-1,2,3,7,8,10-hexahydropyrido[3,4-f]phthalazin-4-one is sourced from PubChem (CID 166648936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).