5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C24H22N4O2 — CID 57382038

IUPAC5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCN(CC)c1ccc2c(c1)oc(=O)c1cnc3c(c(-c4ccccc4)nn3C)c12
InChIInChI=1S/C24H22N4O2/c1-4-28(5-2)16-11-12-17-19(13-16)30-24(29)18-14-25-23-21(20(17)18)22(26-27(23)3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyKLUYVKUQRQAMTN-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.74
Rot. Bonds4

About 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 57382038) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID57382038
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCN(CC)c1ccc2c(c1)oc(=O)c1cnc3c(c(-c4ccccc4)nn3C)c12
InChIInChI=1S/C24H22N4O2/c1-4-28(5-2)16-11-12-17-19(13-16)30-24(29)18-14-25-23-21(20(17)18)22(26-27(23)3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyKLUYVKUQRQAMTN-UHFFFAOYSA-N
XLogP4.74
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 57382038) is 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is CCN(CC)c1ccc2c(c1)oc(=O)c1cnc3c(c(-c4ccccc4)nn3C)c12.
What is the InChIKey of 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is KLUYVKUQRQAMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-4-28(5-2)16-11-12-17-19(13-16)30-24(29)18-14-25-23-21(20(17)18)22(26-27(23)3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3.
What are the key properties of 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 398.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 57382038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).