18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C29H21N3O3 — CID 25109895

IUPAC18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H21N3O3/c30-28-27-25(19-11-12-22-24(16-19)34-15-14-33-22)26-21-9-5-4-6-18(21)10-13-23(26)35-29(27)31-17-32(28)20-7-2-1-3-8-20/h1-13,16-17,25,30H,14-15H2/b30-28-
InChIKeyFVLXMFUDGWKBKJ-HYOGKJQXSA-N
MW459.51 g/mol
LogP5.56
Rot. Bonds2

About 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 25109895) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID25109895
Molecular FormulaC29H21N3O3
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Name18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H21N3O3/c30-28-27-25(19-11-12-22-24(16-19)34-15-14-33-22)26-21-9-5-4-6-18(21)10-13-23(26)35-29(27)31-17-32(28)20-7-2-1-3-8-20/h1-13,16-17,25,30H,14-15H2/b30-28-
InChIKeyFVLXMFUDGWKBKJ-HYOGKJQXSA-N
XLogP5.56
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 25109895) is 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCCO2.
What is the InChIKey of 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is FVLXMFUDGWKBKJ-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H21N3O3/c30-28-27-25(19-11-12-22-24(16-19)34-15-14-33-22)26-21-9-5-4-6-18(21)10-13-23(26)35-29(27)31-17-32(28)20-7-2-1-3-8-20/h1-13,16-17,25,30H,14-15H2/b30-28-.
What are the key properties of 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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 459.51 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,3-dihydro-1,4-benzodioxin-6-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[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 25109895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).