(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one

C15H14N3O2+ — CID 139594466

IUPAC(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one
SMILESCC(=O)[NH+]1C[C@@H]2C[C@H](C1=O)c1cc3nccnc3cc12
InChIInChI=1S/C15H13N3O2/c1-8(19)18-7-9-4-12(15(18)20)11-6-14-13(5-10(9)11)16-2-3-17-14/h2-3,5-6,9,12H,4,7H2,1H3/p+1/t9-,12-/m0/s1
InChIKeyBZRVFZBUNOCANR-CABZTGNLSA-O
MW268.30 g/mol
LogP0.17
Rot. Bonds

About (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one

(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one (PubChem CID 139594466) has the molecular formula C15H14N3O2+ and a molecular weight of 268.30 g/mol. Its IUPAC name is (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one.

Molecular Properties

Compound Name(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one
PubChem CID139594466
Molecular FormulaC15H14N3O2+
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one
SMILESCC(=O)[NH+]1C[C@@H]2C[C@H](C1=O)c1cc3nccnc3cc12
InChIInChI=1S/C15H13N3O2/c1-8(19)18-7-9-4-12(15(18)20)11-6-14-13(5-10(9)11)16-2-3-17-14/h2-3,5-6,9,12H,4,7H2,1H3/p+1/t9-,12-/m0/s1
InChIKeyBZRVFZBUNOCANR-CABZTGNLSA-O
XLogP0.17
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one?
The IUPAC name of (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one (CID 139594466) is (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one.
What is the SMILES notation for (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one?
The canonical SMILES for (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one is CC(=O)[NH+]1C[C@@H]2C[C@H](C1=O)c1cc3nccnc3cc12.
What is the InChIKey of (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one?
The InChIKey is BZRVFZBUNOCANR-CABZTGNLSA-O. The full InChI is InChI=1S/C15H13N3O2/c1-8(19)18-7-9-4-12(15(18)20)11-6-14-13(5-10(9)11)16-2-3-17-14/h2-3,5-6,9,12H,4,7H2,1H3/p+1/t9-,12-/m0/s1.
What are the key properties of (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one?
(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one has a molecular weight of 268.30 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one is sourced from PubChem (CID 139594466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).