8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one

C24H22N4O2 — CID 139593670

IUPAC8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one
SMILESO=C1Nc2nc3ccccc3n2CCCCCOc2ccccc2-c2cc1ccn2
InChIInChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29)
InChIKeyHZCFGMWNKNGYOZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.91
Rot. Bonds

About 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one

8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one (PubChem CID 139593670) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one.

Molecular Properties

Compound Name8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one
PubChem CID139593670
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one
SMILESO=C1Nc2nc3ccccc3n2CCCCCOc2ccccc2-c2cc1ccn2
InChIInChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29)
InChIKeyHZCFGMWNKNGYOZ-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one?
The IUPAC name of 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one (CID 139593670) is 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one.
What is the SMILES notation for 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one?
The canonical SMILES for 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one is O=C1Nc2nc3ccccc3n2CCCCCOc2ccccc2-c2cc1ccn2.
What is the InChIKey of 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one?
The InChIKey is HZCFGMWNKNGYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29).
What are the key properties of 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one?
8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one has a molecular weight of 398.47 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-24-one is sourced from PubChem (CID 139593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).