12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid

C14H16N2O3 — CID 56726590

IUPAC12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)C1=CC2=NC3CCCCCN3C(=O)C2C=C1
InChIInChI=1S/C14H16N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8,10,12H,1-4,7H2,(H,18,19)
InChIKeyGZGRZNRBWAUSNG-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.37
Rot. Bonds1

About 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid

12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid (PubChem CID 56726590) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
PubChem CID56726590
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)C1=CC2=NC3CCCCCN3C(=O)C2C=C1
InChIInChI=1S/C14H16N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8,10,12H,1-4,7H2,(H,18,19)
InChIKeyGZGRZNRBWAUSNG-UHFFFAOYSA-N
XLogP1.37
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The IUPAC name of 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid (CID 56726590) is 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid.
What is the SMILES notation for 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The canonical SMILES for 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid is O=C(O)C1=CC2=NC3CCCCCN3C(=O)C2C=C1.
What is the InChIKey of 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The InChIKey is GZGRZNRBWAUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13-10-6-5-9(14(18)19)8-11(10)15-12-4-2-1-3-7-16(12)13/h5-6,8,10,12H,1-4,7H2,(H,18,19).
What are the key properties of 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid is sourced from PubChem (CID 56726590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).