N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C35H33FN6O3 — CID 68936865

About N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 68936865) has the molecular formula C35H33FN6O3 and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
• PubChem CID: 68936865
• Molecular Formula: C35H33FN6O3
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.26
• IUPAC Name: N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
• SMILES: Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
• InChI: InChI=1S/C35H33FN6O3/c1-23-2-12-29-30(18-23)39-35(42-16-14-41(15-17-42)21-25-5-13-31-32(19-25)45-22-44-31)40-33(29)37-20-24-3-10-28(11-4-24)38-34(43)26-6-8-27(36)9-7-26/h2-13,18-19H,14-17,20-22H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: FTZSARBIZHYTRE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?

The IUPAC name of N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 68936865) is N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

What is the SMILES notation for N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?

The canonical SMILES for N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1.

What is the InChIKey of N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?

The InChIKey is FTZSARBIZHYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O3/c1-23-2-12-29-30(18-23)39-35(42-16-14-41(15-17-42)21-25-5-13-31-32(19-25)45-22-44-31)40-33(29)37-20-24-3-10-28(11-4-24)38-34(43)26-6-8-27(36)9-7-26/h2-13,18-19H,14-17,20-22H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?

N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 604.69 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 68936865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).