4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one

C14H7NO3 — CID 141014561

IUPAC4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one
SMILESO=c1occ2nc3cc4occcc4cc3cc12
InChIInChI=1S/C14H7NO3/c16-14-10-5-9-4-8-2-1-3-17-13(8)6-11(9)15-12(10)7-18-14/h1-7H
InChIKeyFMSJWDDGPGSJHS-UHFFFAOYSA-N
MW237.21 g/mol
LogP3.09
Rot. Bonds

About 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one

4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one (PubChem CID 141014561) has the molecular formula C14H7NO3 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one.

Molecular Properties

Compound Name4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one
PubChem CID141014561
Molecular FormulaC14H7NO3
Molecular Weight237.21 g/mol
Exact Mass237.04
IUPAC Name4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one
SMILESO=c1occ2nc3cc4occcc4cc3cc12
InChIInChI=1S/C14H7NO3/c16-14-10-5-9-4-8-2-1-3-17-13(8)6-11(9)15-12(10)7-18-14/h1-7H
InChIKeyFMSJWDDGPGSJHS-UHFFFAOYSA-N
XLogP3.09
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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CID 145757000

Frequently Asked Questions

What is the IUPAC name of 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one?
The IUPAC name of 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one (CID 141014561) is 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one.
What is the SMILES notation for 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one?
The canonical SMILES for 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one is O=c1occ2nc3cc4occcc4cc3cc12.
What is the InChIKey of 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one?
The InChIKey is FMSJWDDGPGSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3/c16-14-10-5-9-4-8-2-1-3-17-13(8)6-11(9)15-12(10)7-18-14/h1-7H.
What are the key properties of 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one?
4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one has a molecular weight of 237.21 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dioxa-17-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,5,7,9,11,15-heptaen-13-one is sourced from PubChem (CID 141014561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).