N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C28H29F2N3O3 — CID 129248637

IUPACN-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1C[C@@]2(C)O
InChIInChI=1S/C28H29F2N3O3/c1-17-4-6-20(32-26(34)19-8-9-31-25(13-19)28(3,29)30)14-22(17)18-5-7-23-24(12-18)33-10-11-36-16-21(33)15-27(23,2)35/h4-9,12-14,21,35H,10-11,15-16H2,1-3H3,(H,32,34)/t21-,27-/m1/s1
InChIKeyIDALSKYZDVAJDD-JIPXPUAJSA-N
MW493.55 g/mol
LogP5.24
Rot. Bonds4

About N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129248637) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129248637
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC NameN-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1C[C@@]2(C)O
InChIInChI=1S/C28H29F2N3O3/c1-17-4-6-20(32-26(34)19-8-9-31-25(13-19)28(3,29)30)14-22(17)18-5-7-23-24(12-18)33-10-11-36-16-21(33)15-27(23,2)35/h4-9,12-14,21,35H,10-11,15-16H2,1-3H3,(H,32,34)/t21-,27-/m1/s1
InChIKeyIDALSKYZDVAJDD-JIPXPUAJSA-N
XLogP5.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129248637) is N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@H]1C[C@@]2(C)O.
What is the InChIKey of N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is IDALSKYZDVAJDD-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-17-4-6-20(32-26(34)19-8-9-31-25(13-19)28(3,29)30)14-22(17)18-5-7-23-24(12-18)33-10-11-36-16-21(33)15-27(23,2)35/h4-9,12-14,21,35H,10-11,15-16H2,1-3H3,(H,32,34)/t21-,27-/m1/s1.
What are the key properties of N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).