2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

C28H30FN3O3 — CID 129271623

IUPAC2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C28H30FN3O3/c1-17-4-6-20(31-27(34)19-8-9-30-26(13-19)28(2,3)29)14-23(17)18-5-7-22-24(12-18)32-10-11-35-16-21(32)15-25(22)33/h4-9,12-14,21,25,33H,10-11,15-16H2,1-3H3,(H,31,34)
InChIKeySUHIHPKMFMRFFA-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.16
Rot. Bonds4

About 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271623) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271623
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C28H30FN3O3/c1-17-4-6-20(31-27(34)19-8-9-30-26(13-19)28(2,3)29)14-23(17)18-5-7-22-24(12-18)32-10-11-35-16-21(32)15-25(22)33/h4-9,12-14,21,25,33H,10-11,15-16H2,1-3H3,(H,31,34)
InChIKeySUHIHPKMFMRFFA-UHFFFAOYSA-N
XLogP5.16
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271623) is 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O.
What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is SUHIHPKMFMRFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-17-4-6-20(31-27(34)19-8-9-30-26(13-19)28(2,3)29)14-23(17)18-5-7-22-24(12-18)32-10-11-35-16-21(32)15-25(22)33/h4-9,12-14,21,25,33H,10-11,15-16H2,1-3H3,(H,31,34).
What are the key properties of 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).