15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C28H20N2O — CID 25109913

IUPAC15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ccn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIInChI=1S/C28H20N2O/c29-28-27-24(17-18-30(28)21-12-5-2-6-13-21)31-23-16-15-19-9-7-8-14-22(19)26(23)25(27)20-10-3-1-4-11-20/h1-18,25,29H/b29-28-
InChIKeyKDGZGNBQTCOAKO-ZIADKAODSA-N
MW400.48 g/mol
LogP6.40
Rot. Bonds2

About 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 25109913) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID25109913
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ccn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIInChI=1S/C28H20N2O/c29-28-27-24(17-18-30(28)21-12-5-2-6-13-21)31-23-16-15-19-9-7-8-14-22(19)26(23)25(27)20-10-3-1-4-11-20/h1-18,25,29H/b29-28-
InChIKeyKDGZGNBQTCOAKO-ZIADKAODSA-N
XLogP6.40
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 25109913) is 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ccn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1.
What is the InChIKey of 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is KDGZGNBQTCOAKO-ZIADKAODSA-N. The full InChI is InChI=1S/C28H20N2O/c29-28-27-24(17-18-30(28)21-12-5-2-6-13-21)31-23-16-15-19-9-7-8-14-22(19)26(23)25(27)20-10-3-1-4-11-20/h1-18,25,29H/b29-28-.
What are the key properties of 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 400.48 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18-diphenyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 25109913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).