N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine

C33H30ClFN4O3 — CID 76900578

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine (PubChem CID 76900578) has the molecular formula C33H30ClFN4O3 and a molecular weight of 585.08 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine
• PubChem CID: 76900578
• Molecular Formula: C33H30ClFN4O3
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCCC7(COC7)C6)o5)cc34)cc2Cl)c1
• InChI: InChI=1S/C33H30ClFN4O3/c34-28-15-25(6-9-31(28)41-17-22-3-1-4-24(35)13-22)38-32-27-14-23(5-8-29(27)36-21-37-32)30-10-7-26(42-30)16-39-12-2-11-33(18-39)19-40-20-33/h1,3-10,13-15,21H,2,11-12,16-20H2,(H,36,37,38)
• InChIKey: TVSHSMQXGYMFGP-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 72.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine (CID 76900578) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCCC7(COC7)C6)o5)cc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine?

The InChIKey is TVSHSMQXGYMFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O3/c34-28-15-25(6-9-31(28)41-17-22-3-1-4-24(35)13-22)38-32-27-14-23(5-8-29(27)36-21-37-32)30-10-7-26(42-30)16-39-12-2-11-33(18-39)19-40-20-33/h1,3-10,13-15,21H,2,11-12,16-20H2,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine has a molecular weight of 585.08 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-8-azaspiro[3.5]nonan-8-ylmethyl)furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 76900578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).