3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C25H28N4O3 — CID 20888941

IUPAC3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c1
InChIInChI=1S/C25H28N4O3/c1-32-20-7-5-6-19(17-20)27-12-14-28(15-13-27)24(30)18-9-10-21-22(16-18)26-23-8-3-2-4-11-29(23)25(21)31/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3
InChIKeyYLGYUTWZZAXSIU-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.09
Rot. Bonds3

About 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 20888941) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID20888941
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c1
InChIInChI=1S/C25H28N4O3/c1-32-20-7-5-6-19(17-20)27-12-14-28(15-13-27)24(30)18-9-10-21-22(16-18)26-23-8-3-2-4-11-29(23)25(21)31/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3
InChIKeyYLGYUTWZZAXSIU-UHFFFAOYSA-N
XLogP3.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one with MolForge

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Related Compounds

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 31912576
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N'-(3-methoxybenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873287
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 4858668
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 38910261
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
N-butan-2-yl-2-[4-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperazin-1-yl]acetamide
CID 55564404
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 20888941) is 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is COc1cccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is YLGYUTWZZAXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-20-7-5-6-19(17-20)27-12-14-28(15-13-27)24(30)18-9-10-21-22(16-18)26-23-8-3-2-4-11-29(23)25(21)31/h5-7,9-10,16-17H,2-4,8,11-15H2,1H3.
What are the key properties of 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 432.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 20888941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).