4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C23H27N3O3 — CID 59450919

IUPAC4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C=CCCCC2)c1=O
InChIInChI=1S/C23H27N3O3/c27-22-21(23(28)29)24-19-9-5-6-10-20(19)26(22)18-13-16-11-12-17(14-18)25(16)15-7-3-1-2-4-8-15/h3,5-7,9-10,15-18H,1-2,4,8,11-14H2,(H,28,29)/t15?,16-,17+,18?
InChIKeyLTBRLPQTEHGNHI-ZTOOSOLZSA-N
MW393.49 g/mol
LogP3.76
Rot. Bonds3

About 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450919) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450919
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C=CCCCC2)c1=O
InChIInChI=1S/C23H27N3O3/c27-22-21(23(28)29)24-19-9-5-6-10-20(19)26(22)18-13-16-11-12-17(14-18)25(16)15-7-3-1-2-4-8-15/h3,5-7,9-10,15-18H,1-2,4,8,11-14H2,(H,28,29)/t15?,16-,17+,18?
InChIKeyLTBRLPQTEHGNHI-ZTOOSOLZSA-N
XLogP3.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450919) is 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C=CCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is LTBRLPQTEHGNHI-ZTOOSOLZSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-22-21(23(28)29)24-19-9-5-6-10-20(19)26(22)18-13-16-11-12-17(14-18)25(16)15-7-3-1-2-4-8-15/h3,5-7,9-10,15-18H,1-2,4,8,11-14H2,(H,28,29)/t15?,16-,17+,18?.
What are the key properties of 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-cyclohept-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).