10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one

C22H13NO2 — CID 23265590

IUPAC10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one
SMILESCC(=O)c1ccc2c3c(c4ccccc4nc13)-c1ccccc1C2=O
InChIInChI=1S/C22H13NO2/c1-12(24)13-10-11-17-20-19(14-6-2-3-7-15(14)22(17)25)16-8-4-5-9-18(16)23-21(13)20/h2-11H,1H3
InChIKeyPXXDDCYNLWPGLP-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.80
Rot. Bonds1

About 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one

10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one (PubChem CID 23265590) has the molecular formula C22H13NO2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one.

Molecular Properties

Compound Name10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one
PubChem CID23265590
Molecular FormulaC22H13NO2
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one
SMILESCC(=O)c1ccc2c3c(c4ccccc4nc13)-c1ccccc1C2=O
InChIInChI=1S/C22H13NO2/c1-12(24)13-10-11-17-20-19(14-6-2-3-7-15(14)22(17)25)16-8-4-5-9-18(16)23-21(13)20/h2-11H,1H3
InChIKeyPXXDDCYNLWPGLP-UHFFFAOYSA-N
XLogP4.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one with MolForge

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Related Compounds

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benzo[b]phenazine-6,11-dicarboxylic acid
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10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 23245300
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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one?
The IUPAC name of 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one (CID 23265590) is 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one.
What is the SMILES notation for 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one?
The canonical SMILES for 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one is CC(=O)c1ccc2c3c(c4ccccc4nc13)-c1ccccc1C2=O.
What is the InChIKey of 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one?
The InChIKey is PXXDDCYNLWPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2/c1-12(24)13-10-11-17-20-19(14-6-2-3-7-15(14)22(17)25)16-8-4-5-9-18(16)23-21(13)20/h2-11H,1H3.
What are the key properties of 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one?
10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one has a molecular weight of 323.35 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-14-one is sourced from PubChem (CID 23265590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).