2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene

C20H19NO — CID 148925078

IUPAC2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene
SMILESC1=CC2=C3OC4C5=C(C=CC4NC3=CCC2C=C1)CCC=C5
InChIInChI=1S/C20H19NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1,3-5,7-8,10-13,18,20-21H,2,6,9H2
InChIKeyPKVHKBAHFBCMRY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.84
Rot. Bonds

About 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene

2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene (PubChem CID 148925078) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene.

Molecular Properties

Compound Name2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene
PubChem CID148925078
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene
SMILESC1=CC2=C3OC4C5=C(C=CC4NC3=CCC2C=C1)CCC=C5
InChIInChI=1S/C20H19NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1,3-5,7-8,10-13,18,20-21H,2,6,9H2
InChIKeyPKVHKBAHFBCMRY-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene?
The IUPAC name of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene (CID 148925078) is 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene.
What is the SMILES notation for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene?
The canonical SMILES for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene is C1=CC2=C3OC4C5=C(C=CC4NC3=CCC2C=C1)CCC=C5.
What is the InChIKey of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene?
The InChIKey is PKVHKBAHFBCMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1,3-5,7-8,10-13,18,20-21H,2,6,9H2.
What are the key properties of 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene?
2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene has a molecular weight of 289.38 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),4(9),5,10,14,18,20-heptaene is sourced from PubChem (CID 148925078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).