3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

C23H18F2N2O3 — CID 58574930

IUPAC3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(C#Cc3ccc(F)c(F)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C23H18F2N2O3/c24-18-6-4-15(13-19(18)25)1-2-16-3-5-17-20(14-16)26-21-7-8-23(29-11-12-30-23)9-10-27(21)22(17)28/h3-6,13-14H,7-12H2
InChIKeySDCWDGORRZXHJJ-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.15
Rot. Bonds

About 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (PubChem CID 58574930) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
PubChem CID58574930
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(C#Cc3ccc(F)c(F)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C23H18F2N2O3/c24-18-6-4-15(13-19(18)25)1-2-16-3-5-17-20(14-16)26-21-7-8-23(29-11-12-30-23)9-10-27(21)22(17)28/h3-6,13-14H,7-12H2
InChIKeySDCWDGORRZXHJJ-UHFFFAOYSA-N
XLogP3.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The IUPAC name of 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (CID 58574930) is 3'-[2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The canonical SMILES for 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is O=c1c2ccc(C#Cc3ccc(F)c(F)c3)cc2nc2n1CCC1(CC2)OCCO1.
What is the InChIKey of 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The InChIKey is SDCWDGORRZXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c24-18-6-4-15(13-19(18)25)1-2-16-3-5-17-20(14-16)26-21-7-8-23(29-11-12-30-23)9-10-27(21)22(17)28/h3-6,13-14H,7-12H2.
What are the key properties of 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one has a molecular weight of 408.40 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 58574930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).