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

C23H23N3O2 — CID 20888942

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCc2ccccc2C1
InChIInChI=1S/C23H23N3O2/c27-22(25-13-11-16-6-3-4-7-18(16)15-25)17-9-10-19-20(14-17)24-21-8-2-1-5-12-26(21)23(19)28/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15H2
InChIKeyOYSWISCKAAQGOZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.32
Rot. Bonds1

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

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 20888942) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID20888942
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCc2ccccc2C1
InChIInChI=1S/C23H23N3O2/c27-22(25-13-11-16-6-3-4-7-18(16)15-25)17-9-10-19-20(14-17)24-21-8-2-1-5-12-26(21)23(19)28/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15H2
InChIKeyOYSWISCKAAQGOZ-UHFFFAOYSA-N
XLogP3.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 20888942) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is OYSWISCKAAQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-22(25-13-11-16-6-3-4-7-18(16)15-25)17-9-10-19-20(14-17)24-21-8-2-1-5-12-26(21)23(19)28/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 373.46 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 20888942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).