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

C22H19N3O3 — CID 70644828

IUPAC4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1
InChIInChI=1S/C22H19N3O3/c23-14-15-1-3-16(4-2-15)17-5-6-18-19(13-17)24-20-7-8-22(27-11-12-28-22)9-10-25(20)21(18)26/h1-6,13H,7-12H2
InChIKeyLFFURXQKCSBKHN-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.01
Rot. Bonds1

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

4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile (PubChem CID 70644828) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile.

Molecular Properties

Compound Name4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
PubChem CID70644828
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1
InChIInChI=1S/C22H19N3O3/c23-14-15-1-3-16(4-2-15)17-5-6-18-19(13-17)24-20-7-8-22(27-11-12-28-22)9-10-25(20)21(18)26/h1-6,13H,7-12H2
InChIKeyLFFURXQKCSBKHN-UHFFFAOYSA-N
XLogP3.01
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile?
The IUPAC name of 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile (CID 70644828) is 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile.
What is the SMILES notation for 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile?
The canonical SMILES for 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(=O)n4c(nc3c2)CCC2(CC4)OCCO2)cc1.
What is the InChIKey of 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile?
The InChIKey is LFFURXQKCSBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c23-14-15-1-3-16(4-2-15)17-5-6-18-19(13-17)24-20-7-8-22(27-11-12-28-22)9-10-25(20)21(18)26/h1-6,13H,7-12H2.
What are the key properties of 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile?
4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile has a molecular weight of 373.41 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile is sourced from PubChem (CID 70644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).