6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

About 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 118863567) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name	6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID	118863567
Molecular Formula	C28H34FN5O3
Molecular Weight	507.61 g/mol
Exact Mass	507.26
IUPAC Name	6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILES	CCC(O)(Cn1nncc1CCCCc1cnc2c(c1)CCC(=O)N2)c1ccc(F)c(OCC2CC2)c1
InChI	InChI=1S/C28H34FN5O3/c1-2-28(36,22-10-11-24(29)25(14-22)37-17-19-7-8-19)18-34-23(16-31-33-34)6-4-3-5-20-13-21-9-12-26(35)32-27(21)30-15-20/h10-11,13-16,19,36H,2-9,12,17-18H2,1H3,(H,30,32,35)
InChIKey	YDJVWIYHAKXLJR-UHFFFAOYSA-N
XLogP	4.35
TPSA	102.16 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 118863567) is 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCC(O)(Cn1nncc1CCCCc1cnc2c(c1)CCC(=O)N2)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is YDJVWIYHAKXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-2-28(36,22-10-11-24(29)25(14-22)37-17-19-7-8-19)18-34-23(16-31-33-34)6-4-3-5-20-13-21-9-12-26(35)32-27(21)30-15-20/h10-11,13-16,19,36H,2-9,12,17-18H2,1H3,(H,30,32,35).

What are the key properties of 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 507.61 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118863567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).