3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

C24H19F3N2O3 — CID 58574577

IUPAC3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)18-3-1-2-16(14-18)4-5-17-6-7-19-20(15-17)28-21-8-9-23(31-12-13-32-23)10-11-29(21)22(19)30/h1-3,6-7,14-15H,8-13H2
InChIKeyIRKWDMAIRNYBFI-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.89
Rot. Bonds

About 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (PubChem CID 58574577) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
PubChem CID58574577
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)18-3-1-2-16(14-18)4-5-17-6-7-19-20(15-17)28-21-8-9-23(31-12-13-32-23)10-11-29(21)22(19)30/h1-3,6-7,14-15H,8-13H2
InChIKeyIRKWDMAIRNYBFI-UHFFFAOYSA-N
XLogP3.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The IUPAC name of 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (CID 58574577) is 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.
What is the SMILES notation for 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The canonical SMILES for 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is O=c1c2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2nc2n1CCC1(CC2)OCCO1.
What is the InChIKey of 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The InChIKey is IRKWDMAIRNYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c25-24(26,27)18-3-1-2-16(14-18)4-5-17-6-7-19-20(15-17)28-21-8-9-23(31-12-13-32-23)10-11-29(21)22(19)30/h1-3,6-7,14-15H,8-13H2.
What are the key properties of 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one has a molecular weight of 440.42 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 58574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).