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

C28H30F2N4O3 — CID 129271632

IUPACN-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@H]1C(C)(C)C2O
InChIInChI=1S/C28H30F2N4O3/c1-16-5-6-19(33-26(36)17-7-8-31-22(12-17)28(4,29)30)13-20(16)18-11-21-24(32-14-18)25(35)27(2,3)23-15-37-10-9-34(21)23/h5-8,11-14,23,25,35H,9-10,15H2,1-4H3,(H,33,36)/t23-,25?/m0/s1
InChIKeyAQGYTKHDXUWTDV-LFQPHHBNSA-N
MW508.57 g/mol
LogP5.09
Rot. Bonds4

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

N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129271632) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129271632
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC NameN-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@H]1C(C)(C)C2O
InChIInChI=1S/C28H30F2N4O3/c1-16-5-6-19(33-26(36)17-7-8-31-22(12-17)28(4,29)30)13-20(16)18-11-21-24(32-14-18)25(35)27(2,3)23-15-37-10-9-34(21)23/h5-8,11-14,23,25,35H,9-10,15H2,1-4H3,(H,33,36)/t23-,25?/m0/s1
InChIKeyAQGYTKHDXUWTDV-LFQPHHBNSA-N
XLogP5.09
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-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)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129271632) is N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@H]1C(C)(C)C2O.
What is the InChIKey of N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is AQGYTKHDXUWTDV-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-16-5-6-19(33-26(36)17-7-8-31-22(12-17)28(4,29)30)13-20(16)18-11-21-24(32-14-18)25(35)27(2,3)23-15-37-10-9-34(21)23/h5-8,11-14,23,25,35H,9-10,15H2,1-4H3,(H,33,36)/t23-,25?/m0/s1.
What are the key properties of N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR)-6-hydroxy-5,5-dimethyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).