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

C35H26ClFN8O3 — CID 147596853

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

4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide (PubChem CID 147596853) has the molecular formula C35H26ClFN8O3 and a molecular weight of 661.10 g/mol. Its IUPAC name is 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide
• PubChem CID: 147596853
• Molecular Formula: C35H26ClFN8O3
• Molecular Weight: 661.10 g/mol
• Exact Mass: 660.18
• IUPAC Name: 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide
• SMILES: NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)cc1
• InChI: InChI=1S/C35H26ClFN8O3/c36-28-8-9-29(45-19-41-42-43-45)27(32(28)37)7-10-31(47)44-14-12-25-26(11-13-40-33(25)21-3-5-22(6-4-21)35(38)48)34(44)30(46)16-20-1-2-23-17-39-18-24(23)15-20/h1-11,13,15,17,19,34H,12,14,16,18H2,(H2,38,48)/b10-7+
• InChIKey: FZIXOUDTTWHWKF-JXMROGBWSA-N
• XLogP: 4.50
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.10
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide (CID 147596853) is 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide.

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

The canonical SMILES for 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide is NC(=O)c1ccc(-c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)cc1.

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

The InChIKey is FZIXOUDTTWHWKF-JXMROGBWSA-N. The full InChI is InChI=1S/C35H26ClFN8O3/c36-28-8-9-29(45-19-41-42-43-45)27(32(28)37)7-10-31(47)44-14-12-25-26(11-13-40-33(25)21-3-5-22(6-4-21)35(38)48)34(44)30(46)16-20-1-2-23-17-39-18-24(23)15-20/h1-11,13,15,17,19,34H,12,14,16,18H2,(H2,38,48)/b10-7+.

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

4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide has a molecular weight of 661.10 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[2-(3H-isoindol-5-yl)acetyl]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]benzamide is sourced from PubChem (CID 147596853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).