1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one

C29H29F2N5O4 — CID 166647868

About 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one (PubChem CID 166647868) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one
• PubChem CID: 166647868
• Molecular Formula: C29H29F2N5O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one
• SMILES: CCOc1ccc2cc(-c3ccc4nc(CCNCCO)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
• InChI: InChI=1S/C29H29F2N5O4/c1-3-39-26-11-5-19-16-22(18-4-10-23-24(17-18)35(2)25(33-23)12-13-32-14-15-37)28(38)36(27(19)34-26)20-6-8-21(9-7-20)40-29(30)31/h4-11,16-17,29,32,37H,3,12-15H2,1-2H3
• InChIKey: RYTIJWKIRZPKFV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one (CID 166647868) is 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one is CCOc1ccc2cc(-c3ccc4nc(CCNCCO)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one?

The InChIKey is RYTIJWKIRZPKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-3-39-26-11-5-19-16-22(18-4-10-23-24(17-18)35(2)25(33-23)12-13-32-14-15-37)28(38)36(27(19)34-26)20-6-8-21(9-7-20)40-29(30)31/h4-11,16-17,29,32,37H,3,12-15H2,1-2H3.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one?

1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one has a molecular weight of 549.58 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-[2-(2-hydroxyethylamino)ethyl]-3-methylbenzimidazol-5-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 166647868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).