4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile

C24H19N3O3 — CID 58574812

IUPAC4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1
InChIInChI=1S/C24H19N3O3/c25-16-19-5-2-17(3-6-19)1-4-18-7-8-20-21(15-18)26-22-9-10-24(29-13-14-30-24)11-12-27(22)23(20)28/h2-3,5-8,15H,9-14H2
InChIKeySSCPPYFYHZZNIL-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.75
Rot. Bonds

About 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile

4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile (PubChem CID 58574812) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile
PubChem CID58574812
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1
InChIInChI=1S/C24H19N3O3/c25-16-19-5-2-17(3-6-19)1-4-18-7-8-20-21(15-18)26-22-9-10-24(29-13-14-30-24)11-12-27(22)23(20)28/h2-3,5-8,15H,9-14H2
InChIKeySSCPPYFYHZZNIL-UHFFFAOYSA-N
XLogP2.75
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile (CID 58574812) is 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1.
What is the InChIKey of 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile?
The InChIKey is SSCPPYFYHZZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c25-16-19-5-2-17(3-6-19)1-4-18-7-8-20-21(15-18)26-22-9-10-24(29-13-14-30-24)11-12-27(22)23(20)28/h2-3,5-8,15H,9-14H2.
What are the key properties of 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile?
4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile has a molecular weight of 397.43 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile is sourced from PubChem (CID 58574812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).