3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

C20H19N3O3 — CID 70644951

IUPAC3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(-c3ccncc3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C20H19N3O3/c24-19-16-2-1-15(14-4-8-21-9-5-14)13-17(16)22-18-3-6-20(7-10-23(18)19)25-11-12-26-20/h1-2,4-5,8-9,13H,3,6-7,10-12H2
InChIKeyBWIKGRCGHKDLTN-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.54
Rot. Bonds1

About 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one

3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (PubChem CID 70644951) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
PubChem CID70644951
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESO=c1c2ccc(-c3ccncc3)cc2nc2n1CCC1(CC2)OCCO1
InChIInChI=1S/C20H19N3O3/c24-19-16-2-1-15(14-4-8-21-9-5-14)13-17(16)22-18-3-6-20(7-10-23(18)19)25-11-12-26-20/h1-2,4-5,8-9,13H,3,6-7,10-12H2
InChIKeyBWIKGRCGHKDLTN-UHFFFAOYSA-N
XLogP2.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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'-(3-chlorophenyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 70644729
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-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574930
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
8,8-dimethyl-3-(5-methyl-1,3-thiazol-2-yl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112258
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
8-fluoro-8-methyl-3-pyridin-2-yl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112053
8,8-dimethyl-3-(5-pyridin-2-yl-1H-imidazol-2-yl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112145
3-(5-methoxy-2-pyridinyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112682

Frequently Asked Questions

What is the IUPAC name of 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The IUPAC name of 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (CID 70644951) is 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.
What is the SMILES notation for 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The canonical SMILES for 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is O=c1c2ccc(-c3ccncc3)cc2nc2n1CCC1(CC2)OCCO1.
What is the InChIKey of 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The InChIKey is BWIKGRCGHKDLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19-16-2-1-15(14-4-8-21-9-5-14)13-17(16)22-18-3-6-20(7-10-23(18)19)25-11-12-26-20/h1-2,4-5,8-9,13H,3,6-7,10-12H2.
What are the key properties of 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one has a molecular weight of 349.39 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 70644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).