9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

C30H32F2N4O3 — CID 129271960

IUPAC9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC12
InChIInChI=1S/C30H32F2N4O3/c1-4-33-29(38)24-13-20-7-6-19(14-25(20)36-11-12-39-17-26(24)36)23-16-22(8-5-18(23)2)35-28(37)21-9-10-34-27(15-21)30(3,31)32/h5-10,14-16,24,26H,4,11-13,17H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyBOBBDAJHGZZIKP-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.93
Rot. Bonds6

About 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (PubChem CID 129271960) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
PubChem CID129271960
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC12
InChIInChI=1S/C30H32F2N4O3/c1-4-33-29(38)24-13-20-7-6-19(14-25(20)36-11-12-39-17-26(24)36)23-16-22(8-5-18(23)2)35-28(37)21-9-10-34-27(15-21)30(3,31)32/h5-10,14-16,24,26H,4,11-13,17H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyBOBBDAJHGZZIKP-UHFFFAOYSA-N
XLogP4.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The IUPAC name of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (CID 129271960) is 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is CCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc2N2CCOCC12.
What is the InChIKey of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The InChIKey is BOBBDAJHGZZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-4-33-29(38)24-13-20-7-6-19(14-25(20)36-11-12-39-17-26(24)36)23-16-22(8-5-18(23)2)35-28(37)21-9-10-34-27(15-21)30(3,31)32/h5-10,14-16,24,26H,4,11-13,17H2,1-3H3,(H,33,38)(H,35,37).
What are the key properties of 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-ethyl-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 129271960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).