3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one

C21H23NO — CID 70633100

IUPAC3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one
SMILESO=C1CC2=C3C(=C4C=CCCC14)CN1CC=CC=C1C3CCC2
InChIInChI=1S/C21H23NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17H,2,5-6,8-9,11-13H2
InChIKeyWYJNMNHQRGIQRD-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.09
Rot. Bonds

About 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one

3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one (PubChem CID 70633100) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one.

Molecular Properties

Compound Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one
PubChem CID70633100
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one
SMILESO=C1CC2=C3C(=C4C=CCCC14)CN1CC=CC=C1C3CCC2
InChIInChI=1S/C21H23NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17H,2,5-6,8-9,11-13H2
InChIKeyWYJNMNHQRGIQRD-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one?
The IUPAC name of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one (CID 70633100) is 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one.
What is the SMILES notation for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one?
The canonical SMILES for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one is O=C1CC2=C3C(=C4C=CCCC14)CN1CC=CC=C1C3CCC2.
What is the InChIKey of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one?
The InChIKey is WYJNMNHQRGIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c23-20-12-14-6-5-9-17-19-10-3-4-11-22(19)13-18(21(14)17)15-7-1-2-8-16(15)20/h1,3-4,7,10,16-17H,2,5-6,8-9,11-13H2.
What are the key properties of 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one?
3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one has a molecular weight of 305.42 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-one is sourced from PubChem (CID 70633100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).