(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C21H19F4N5O2 — CID 178042927

IUPAC(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@H]4CCNCC[C@@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C21H19F4N5O2/c22-13-6-8-26-9-7-15(13)30-14-4-2-1-3-11(14)17(29-30)12-5-10-27-19-16(12)18(21(23,24)25)32-20(31)28-19/h1-5,10,13,15,18,26H,6-9H2,(H,27,28,31)/t13-,15-,18+/m0/s1
InChIKeyLDUYMUDZVVJZNW-DHSIGJKJSA-N
MW449.41 g/mol
LogP4.53
Rot. Bonds2

About (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042927) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042927
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@H]4CCNCC[C@@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C21H19F4N5O2/c22-13-6-8-26-9-7-15(13)30-14-4-2-1-3-11(14)17(29-30)12-5-10-27-19-16(12)18(21(23,24)25)32-20(31)28-19/h1-5,10,13,15,18,26H,6-9H2,(H,27,28,31)/t13-,15-,18+/m0/s1
InChIKeyLDUYMUDZVVJZNW-DHSIGJKJSA-N
XLogP4.53
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043046
(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043158
(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043171
(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042895
4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 175818224
(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042702
cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042849
(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043245
5-[6-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
5-[6-(2-cyclopropylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042097
(4R)-5-[6-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041420
3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
CID 166109008

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042927) is (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is O=C1Nc2nccc(-c3nn([C@H]4CCNCC[C@@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is LDUYMUDZVVJZNW-DHSIGJKJSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c22-13-6-8-26-9-7-15(13)30-14-4-2-1-3-11(14)17(29-30)12-5-10-27-19-16(12)18(21(23,24)25)32-20(31)28-19/h1-5,10,13,15,18,26H,6-9H2,(H,27,28,31)/t13-,15-,18+/m0/s1.
What are the key properties of (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 449.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).