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

C27H28F2N4O3 — CID 146676247

IUPACN-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCO[C@@H]1C[C@H]2COCCN2c2cc(-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)/t20-,24+/m0/s1
InChIKeyZIUCVSQBGYPZGP-GBXCKJPGSA-N
MW494.54 g/mol
LogP5.11
Rot. Bonds5

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

N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 146676247) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID146676247
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCO[C@@H]1C[C@H]2COCCN2c2cc(-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)/t20-,24+/m0/s1
InChIKeyZIUCVSQBGYPZGP-GBXCKJPGSA-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 N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 146676247) is N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is CO[C@@H]1C[C@H]2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)cnc3C)ccc21.
What is the InChIKey of N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is ZIUCVSQBGYPZGP-GBXCKJPGSA-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)/t20-,24+/m0/s1.
What are the key properties of N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)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 N-[5-[(4aS,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 146676247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).