13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one

C19H10N2O2 — CID 11849304

IUPAC13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one
SMILESO=c1cc2oc3ccc4ccccc4c3nc-2c2cccnc12
InChIInChI=1S/C19H10N2O2/c22-14-10-16-19(13-6-3-9-20-17(13)14)21-18-12-5-2-1-4-11(12)7-8-15(18)23-16/h1-10H
InChIKeyZDPHBEKEDYCRHN-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.99
Rot. Bonds

About 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one

13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one (PubChem CID 11849304) has the molecular formula C19H10N2O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one.

Molecular Properties

Compound Name13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one
PubChem CID11849304
Molecular FormulaC19H10N2O2
Molecular Weight298.30 g/mol
Exact Mass298.07
IUPAC Name13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one
SMILESO=c1cc2oc3ccc4ccccc4c3nc-2c2cccnc12
InChIInChI=1S/C19H10N2O2/c22-14-10-16-19(13-6-3-9-20-17(13)14)21-18-12-5-2-1-4-11(12)7-8-15(18)23-16/h1-10H
InChIKeyZDPHBEKEDYCRHN-UHFFFAOYSA-N
XLogP3.99
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one?
The IUPAC name of 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one (CID 11849304) is 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one.
What is the SMILES notation for 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one?
The canonical SMILES for 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one is O=c1cc2oc3ccc4ccccc4c3nc-2c2cccnc12.
What is the InChIKey of 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one?
The InChIKey is ZDPHBEKEDYCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O2/c22-14-10-16-19(13-6-3-9-20-17(13)14)21-18-12-5-2-1-4-11(12)7-8-15(18)23-16/h1-10H.
What are the key properties of 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one?
13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one has a molecular weight of 298.30 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-2,8-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,11,15,17,19,21-decaen-10-one is sourced from PubChem (CID 11849304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).