N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

C29H33FN4O4 — CID 129272310

About N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (PubChem CID 129272310) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 129272310
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@H]1C[C@H]2OCCO
• InChI: InChI=1S/C29H33FN4O4/c1-18-4-5-21(33-28(36)19-6-7-31-26(13-19)29(2,3)30)14-23(18)20-12-24-27(32-16-20)25(38-11-9-35)15-22-17-37-10-8-34(22)24/h4-7,12-14,16,22,25,35H,8-11,15,17H2,1-3H3,(H,33,36)/t22-,25-/m1/s1
• InChIKey: HDPXMHSZZFRINW-RCZVLFRGSA-N
• XLogP: 4.57
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (CID 129272310) is N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cnc2c(c1)N1CCOC[C@H]1C[C@H]2OCCO.

What is the InChIKey of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

The InChIKey is HDPXMHSZZFRINW-RCZVLFRGSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-18-4-5-21(33-28(36)19-6-7-31-26(13-19)29(2,3)30)14-23(18)20-12-24-27(32-16-20)25(38-11-9-35)15-22-17-37-10-8-34(22)24/h4-7,12-14,16,22,25,35H,8-11,15,17H2,1-3H3,(H,33,36)/t22-,25-/m1/s1.

What are the key properties of N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?

N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aR,6R)-6-(2-hydroxyethoxy)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 129272310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).