2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one

C21H13NO — CID 626487

IUPAC2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one
SMILESO=c1c2ccc3ccccc3c2[nH]c2c1ccc1ccccc12
InChIInChI=1S/C21H13NO/c23-21-17-11-9-13-5-1-3-7-15(13)19(17)22-20-16-8-4-2-6-14(16)10-12-18(20)21/h1-12H,(H,22,23)
InChIKeyWKIAPSMRHREXFO-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.99
Rot. Bonds

About 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one

2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one (PubChem CID 626487) has the molecular formula C21H13NO and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one.

Molecular Properties

Compound Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one
PubChem CID626487
Molecular FormulaC21H13NO
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one
SMILESO=c1c2ccc3ccccc3c2[nH]c2c1ccc1ccccc12
InChIInChI=1S/C21H13NO/c23-21-17-11-9-13-5-1-3-7-15(13)19(17)22-20-16-8-4-2-6-14(16)10-12-18(20)21/h1-12H,(H,22,23)
InChIKeyWKIAPSMRHREXFO-UHFFFAOYSA-N
XLogP4.99
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one?
The IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one (CID 626487) is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one.
What is the SMILES notation for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one?
The canonical SMILES for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one is O=c1c2ccc3ccccc3c2[nH]c2c1ccc1ccccc12.
What is the InChIKey of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one?
The InChIKey is WKIAPSMRHREXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO/c23-21-17-11-9-13-5-1-3-7-15(13)19(17)22-20-16-8-4-2-6-14(16)10-12-18(20)21/h1-12H,(H,22,23).
What are the key properties of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one?
2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one has a molecular weight of 295.34 g/mol, XLogP of 4.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-one is sourced from PubChem (CID 626487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).