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

C21H21N3O3 — CID 70644735

IUPAC3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESCc1cnccc1-c1ccc2c(=O)n3c(nc2c1)CCC1(CC3)OCCO1
InChIInChI=1S/C21H21N3O3/c1-14-13-22-8-5-16(14)15-2-3-17-18(12-15)23-19-4-6-21(26-10-11-27-21)7-9-24(19)20(17)25/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3
InChIKeyOOORNPAFOASKHU-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.85
Rot. Bonds1

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

3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (PubChem CID 70644735) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
PubChem CID70644735
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
SMILESCc1cnccc1-c1ccc2c(=O)n3c(nc2c1)CCC1(CC3)OCCO1
InChIInChI=1S/C21H21N3O3/c1-14-13-22-8-5-16(14)15-2-3-17-18(12-15)23-19-4-6-21(26-10-11-27-21)7-9-24(19)20(17)25/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3
InChIKeyOOORNPAFOASKHU-UHFFFAOYSA-N
XLogP2.85
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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-(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
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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 58574138
3-ethenyl-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 58574574
13,13-difluoro-6-pyridin-2-yl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 71112349

Frequently Asked Questions

What is the IUPAC name of 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The IUPAC name of 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one (CID 70644735) is 3'-(3-methyl-4-pyridinyl)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-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The canonical SMILES for 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is Cc1cnccc1-c1ccc2c(=O)n3c(nc2c1)CCC1(CC3)OCCO1.
What is the InChIKey of 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
The InChIKey is OOORNPAFOASKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-13-22-8-5-16(14)15-2-3-17-18(12-15)23-19-4-6-21(26-10-11-27-21)7-9-24(19)20(17)25/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3.
What are the key properties of 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one?
3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one has a molecular weight of 363.42 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 70644735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).