1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C24H25ClF2N4O2 — CID 170548630

About 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 170548630) has the molecular formula C24H25ClF2N4O2 and a molecular weight of 474.94 g/mol. Its IUPAC name is 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 170548630
• Molecular Formula: C24H25ClF2N4O2
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.16
• IUPAC Name: 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(OC(F)F)ccc5Cl)n3)CCCC4)C2)C1
• InChI: InChI=1S/C24H25ClF2N4O2/c1-2-20(32)31-13-24(14-31)9-10-30(12-24)23-28-19-6-4-3-5-16(19)21(29-23)17-11-15(33-22(26)27)7-8-18(17)25/h2,7-8,11,22H,1,3-6,9-10,12-14H2
• InChIKey: AFMCDZHQAWVTCD-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 170548630) is 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(OC(F)F)ccc5Cl)n3)CCCC4)C2)C1.

What is the InChIKey of 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is AFMCDZHQAWVTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2/c1-2-20(32)31-13-24(14-31)9-10-30(12-24)23-28-19-6-4-3-5-16(19)21(29-23)17-11-15(33-22(26)27)7-8-18(17)25/h2,7-8,11,22H,1,3-6,9-10,12-14H2.

What are the key properties of 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 474.94 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[2-chloro-5-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170548630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).