18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one

C21H13NO2 — CID 102268430

IUPAC18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one
SMILESO=c1c(O)ccc2c1ccc1[nH]c3c(ccc4ccccc43)cc12
InChIInChI=1S/C21H13NO2/c23-19-10-8-15-16(21(19)24)7-9-18-17(15)11-13-6-5-12-3-1-2-4-14(12)20(13)22-18/h1-11,22-23H
InChIKeyPCEKZMZUWFBDHK-UHFFFAOYSA-N
MW311.34 g/mol
LogP4.69
Rot. Bonds

About 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one

18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one (PubChem CID 102268430) has the molecular formula C21H13NO2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one.

Molecular Properties

Compound Name18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one
PubChem CID102268430
Molecular FormulaC21H13NO2
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Name18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one
SMILESO=c1c(O)ccc2c1ccc1[nH]c3c(ccc4ccccc43)cc12
InChIInChI=1S/C21H13NO2/c23-19-10-8-15-16(21(19)24)7-9-18-17(15)11-13-6-5-12-3-1-2-4-14(12)20(13)22-18/h1-11,22-23H
InChIKeyPCEKZMZUWFBDHK-UHFFFAOYSA-N
XLogP4.69
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one?
The IUPAC name of 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one (CID 102268430) is 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one.
What is the SMILES notation for 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one?
The canonical SMILES for 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one is O=c1c(O)ccc2c1ccc1[nH]c3c(ccc4ccccc43)cc12.
What is the InChIKey of 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one?
The InChIKey is PCEKZMZUWFBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO2/c23-19-10-8-15-16(21(19)24)7-9-18-17(15)11-13-6-5-12-3-1-2-4-14(12)20(13)22-18/h1-11,22-23H.
What are the key properties of 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one?
18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one has a molecular weight of 311.34 g/mol, XLogP of 4.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(22),3(12),4,6,8,10,13,15,17,20-decaen-19-one is sourced from PubChem (CID 102268430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).