2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C27H28F2N4O3 — CID 129271606

IUPAC2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)cnc3C)ccc21
InChIInChI=1S/C27H28F2N4O3/c1-16-22(12-19(14-31-16)32-26(34)18-6-7-30-25(11-18)27(2,28)29)17-4-5-21-23(10-17)33-8-9-36-15-20(33)13-24(21)35-3/h4-7,10-12,14,20,24H,8-9,13,15H2,1-3H3,(H,32,34)
InChIKeyZIUCVSQBGYPZGP-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.11
Rot. Bonds5

About 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 129271606) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID129271606
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)cnc3C)ccc21
InChIInChI=1S/C27H28F2N4O3/c1-16-22(12-19(14-31-16)32-26(34)18-6-7-30-25(11-18)27(2,28)29)17-4-5-21-23(10-17)33-8-9-36-15-20(33)13-24(21)35-3/h4-7,10-12,14,20,24H,8-9,13,15H2,1-3H3,(H,32,34)
InChIKeyZIUCVSQBGYPZGP-UHFFFAOYSA-N
XLogP5.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 129271606) is 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is COC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)cnc3C)ccc21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is ZIUCVSQBGYPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-22(12-19(14-31-16)32-26(34)18-6-7-30-25(11-18)27(2,28)29)17-4-5-21-23(10-17)33-8-9-36-15-20(33)13-24(21)35-3/h4-7,10-12,14,20,24H,8-9,13,15H2,1-3H3,(H,32,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).