1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C30H33F3N6O2 — CID 171582435

About 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582435) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171582435
• Molecular Formula: C30H33F3N6O2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.26
• IUPAC Name: 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4ccccc4C(F)(F)F)c4c(c23)OCCC4)CC1
• InChI: InChI=1S/C30H33F3N6O2/c1-4-25(40)37-11-13-38(14-12-37)28-26-24(34-29(35-28)39-17-19(18-39)36(2)3)16-22(21-9-7-15-41-27(21)26)20-8-5-6-10-23(20)30(31,32)33/h4-6,8,10,16,19H,1,7,9,11-15,17-18H2,2-3H3
• InChIKey: SIGIJMLBNBUILP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582435) is 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4ccccc4C(F)(F)F)c4c(c23)OCCC4)CC1.

What is the InChIKey of 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SIGIJMLBNBUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-4-25(40)37-11-13-38(14-12-37)28-26-24(34-29(35-28)39-17-19(18-39)36(2)3)16-22(21-9-7-15-41-27(21)26)20-8-5-6-10-23(20)30(31,32)33/h4-6,8,10,16,19H,1,7,9,11-15,17-18H2,2-3H3.

What are the key properties of 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.63 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[3-(dimethylamino)azetidin-1-yl]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).