N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C29H30F3N3O3 — CID 129272037

IUPACN-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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]1[C@@](CO)(CF)C2
InChIInChI=1S/C29H30F3N3O3/c1-18-3-6-22(34-27(37)20-7-8-33-25(12-20)28(2,31)32)13-23(18)19-4-5-21-14-29(16-30,17-36)26-15-38-10-9-35(26)24(21)11-19/h3-8,11-13,26,36H,9-10,14-17H2,1-2H3,(H,34,37)/t26-,29-/m1/s1
InChIKeyQCWSTFGJHXKMQG-GGXMVOPNSA-N
MW525.57 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129272037) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129272037
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC NameN-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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]1[C@@](CO)(CF)C2
InChIInChI=1S/C29H30F3N3O3/c1-18-3-6-22(34-27(37)20-7-8-33-25(12-20)28(2,31)32)13-23(18)19-4-5-21-14-29(16-30,17-36)26-15-38-10-9-35(26)24(21)11-19/h3-8,11-13,26,36H,9-10,14-17H2,1-2H3,(H,34,37)/t26-,29-/m1/s1
InChIKeyQCWSTFGJHXKMQG-GGXMVOPNSA-N
XLogP5.13
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129272037) is N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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]1[C@@](CO)(CF)C2.
What is the InChIKey of N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is QCWSTFGJHXKMQG-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-18-3-6-22(34-27(37)20-7-8-33-25(12-20)28(2,31)32)13-23(18)19-4-5-21-14-29(16-30,17-36)26-15-38-10-9-35(26)24(21)11-19/h3-8,11-13,26,36H,9-10,14-17H2,1-2H3,(H,34,37)/t26-,29-/m1/s1.
What are the key properties of N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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 525.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S)-5-(fluoromethyl)-5-(hydroxymethyl)-2,4,4a,6-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 129272037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).