(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one

C33H31ClFN9O2 — CID 152914712

About (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one (PubChem CID 152914712) has the molecular formula C33H31ClFN9O2 and a molecular weight of 640.12 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one
• PubChem CID: 152914712
• Molecular Formula: C33H31ClFN9O2
• Molecular Weight: 640.12 g/mol
• Exact Mass: 639.23
• IUPAC Name: (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one
• SMILES: CN1CCN(c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)CC1
• InChI: InChI=1S/C33H31ClFN9O2/c1-41-12-14-42(15-13-41)33-25-9-11-43(30(46)7-4-26-28(44-20-38-39-40-44)6-5-27(34)31(26)35)32(24(25)8-10-37-33)29(45)17-21-2-3-22-18-36-19-23(22)16-21/h2-8,10,16,18,20,32H,9,11-15,17,19H2,1H3/b7-4+
• InChIKey: UHWZVCQFIMLYMR-QPJJXVBHSA-N
• XLogP: 3.49
• TPSA: 112.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.12
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one (CID 152914712) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one is CN1CCN(c2nccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc3c(c2)CN=C3)CC1.

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

The InChIKey is UHWZVCQFIMLYMR-QPJJXVBHSA-N. The full InChI is InChI=1S/C33H31ClFN9O2/c1-41-12-14-42(15-13-41)33-25-9-11-43(30(46)7-4-26-28(44-20-38-39-40-44)6-5-27(34)31(26)35)32(24(25)8-10-37-33)29(45)17-21-2-3-22-18-36-19-23(22)16-21/h2-8,10,16,18,20,32H,9,11-15,17,19H2,1H3/b7-4+.

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

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one has a molecular weight of 640.12 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[1-[2-(3H-isoindol-5-yl)acetyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 152914712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).