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

C14H16N2O3 — CID 51703753

IUPAC(5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)C1=CC2=N[C@@H]3CCCCCN3C(=O)[C@H]2C=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)/t10-,12-/m0/s1
InChIKeyGZGRZNRBWAUSNG-JQWIXIFHSA-N
MW260.29 g/mol
LogP1.37
Rot. Bonds1

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

(5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid (PubChem CID 51703753) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name(5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
PubChem CID51703753
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
SMILESO=C(O)C1=CC2=N[C@@H]3CCCCCN3C(=O)[C@H]2C=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)/t10-,12-/m0/s1
InChIKeyGZGRZNRBWAUSNG-JQWIXIFHSA-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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Related Compounds

(5aR,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703751
(5aR,12aR)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703755
(5aS,12aR)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703757
12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 56726590
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
CID 74662553
1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid
CID 74720305
3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
CID 75063486
3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
CID 75086117
3-ethyl-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
CID 77520201
3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
CID 78206878
2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylic acid
CID 78313196
3-cyclopentyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
CID 167997143

Frequently Asked Questions

What is the IUPAC name of (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The IUPAC name of (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid (CID 51703753) is (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid.
What is the SMILES notation for (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The canonical SMILES for (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid is O=C(O)C1=CC2=N[C@@H]3CCCCCN3C(=O)[C@H]2C=C1.
What is the InChIKey of (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
The InChIKey is GZGRZNRBWAUSNG-JQWIXIFHSA-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)/t10-,12-/m0/s1.
What are the key properties of (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid?
(5aS,12aS)-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 (5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid is sourced from PubChem (CID 51703753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).