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

C21H19ClN2O3 — CID 70644729

IUPAC3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(-c3cccc(Cl)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C21H19ClN2O3/c22-16-3-1-2-14(12-16)15-4-5-17-18(13-15)23-19-6-7-21(26-10-11-27-21)8-9-24(19)20(17)25/h1-5,12-13H,6-11H2
InChIKeyKQNYSJISUNLWEX-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.80
Rot. Bonds1

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

3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (PubChem CID 70644729) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
PubChem CID70644729
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(-c3cccc(Cl)c3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C21H19ClN2O3/c22-16-3-1-2-14(12-16)15-4-5-17-18(13-15)23-19-6-7-21(26-10-11-27-21)8-9-24(19)20(17)25/h1-5,12-13H,6-11H2
InChIKeyKQNYSJISUNLWEX-UHFFFAOYSA-N
XLogP3.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 70644951
4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
CID 70644828
3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 70644735
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
4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile
CID 58574812
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
3'-[2-(2,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574494
N'-(3-chlorobenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 24979555
2-amino-7-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 118053030
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 58574138
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
8,8-dimethyl-3-(5-methyl-1,3-thiazol-2-yl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112258

Frequently Asked Questions

What is the IUPAC name of 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The IUPAC name of 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (CID 70644729) is 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.
What is the SMILES notation for 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The canonical SMILES for 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is O=c1c2ccc(-c3cccc(Cl)c3)cc2nc2n1CCC1(CC2)OCCO1.
What is the InChIKey of 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The InChIKey is KQNYSJISUNLWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-16-3-1-2-14(12-16)15-4-5-17-18(13-15)23-19-6-7-21(26-10-11-27-21)8-9-24(19)20(17)25/h1-5,12-13H,6-11H2.
What are the key properties of 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one has a molecular weight of 382.85 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 70644729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).