1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one

C32H29ClFN7O3 — CID 158708569

About 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one

1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one (PubChem CID 158708569) has the molecular formula C32H29ClFN7O3 and a molecular weight of 614.08 g/mol. Its IUPAC name is 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one
• PubChem CID: 158708569
• Molecular Formula: C32H29ClFN7O3
• Molecular Weight: 614.08 g/mol
• Exact Mass: 613.20
• IUPAC Name: 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one
• SMILES: Cc1ccc(CC(=O)C2c3ccnc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C32H29ClFN7O3/c1-20-5-7-21(8-6-20)18-27(42)31-22-13-15-35-32(40-16-3-2-4-28(40)43)23(22)14-17-39(31)29(44)12-9-24-26(41-19-36-37-38-41)11-10-25(33)30(24)34/h5-13,15,19,31H,2-4,14,16-18H2,1H3/b12-9+
• InChIKey: XXAXUTOJKSEYJX-FMIVXFBMSA-N
• XLogP: 4.63
• TPSA: 114.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.08
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one?

The IUPAC name of 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one (CID 158708569) is 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one.

What is the SMILES notation for 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one?

The canonical SMILES for 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one is Cc1ccc(CC(=O)C2c3ccnc(N4CCCCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one?

The InChIKey is XXAXUTOJKSEYJX-FMIVXFBMSA-N. The full InChI is InChI=1S/C32H29ClFN7O3/c1-20-5-7-21(8-6-20)18-27(42)31-22-13-15-35-32(40-16-3-2-4-28(40)43)23(22)14-17-39(31)29(44)12-9-24-26(41-19-36-37-38-41)11-10-25(33)30(24)34/h5-13,15,19,31H,2-4,14,16-18H2,1H3/b12-9+.

What are the key properties of 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one?

1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one has a molecular weight of 614.08 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(4-methylphenyl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperidin-2-one is sourced from PubChem (CID 158708569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).