13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

C28H24N2O — CID 171581401

IUPAC13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESCC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)cc2ccccc12
InChIInChI=1S/C28H24N2O/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27/h4-9,12-16H,10-11H2,1-3H3
InChIKeyUQRDNXRJYLRHPD-UHFFFAOYSA-N
MW404.51 g/mol
LogP7.11
Rot. Bonds1

About 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (PubChem CID 171581401) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.

Molecular Properties

Compound Name13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
PubChem CID171581401
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESCC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)cc2ccccc12
InChIInChI=1S/C28H24N2O/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27/h4-9,12-16H,10-11H2,1-3H3
InChIKeyUQRDNXRJYLRHPD-UHFFFAOYSA-N
XLogP7.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene with MolForge

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Related Compounds

15-(4-tert-butylnaphthalen-2-yl)-17-oxa-6,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581179
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
7-(4-tert-butylnaphthalen-2-yl)-2-iodo-3-methylfuro[2,3-c]pyridine
CID 170660648
[1-(4-tert-butylnaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-6-yl]-trimethylgermane
CID 166018616
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]furo[2,3-c]pyridine
CID 171718708
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581432
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]phenyl]-trimethylgermane
CID 168743416
13-(4-tert-butylnaphthalen-2-yl)-6-(2-methylpropyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581324
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)furo[2,3-c]pyridine
CID 171718566
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-6-yl)furo[2,3-c]pyridine
CID 171717514

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The IUPAC name of 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (CID 171581401) is 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.
What is the SMILES notation for 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The canonical SMILES for 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is CC(C)(C)c1cc(-c2nccc3c4c(oc23)CCc2ncccc2-4)cc2ccccc12.
What is the InChIKey of 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The InChIKey is UQRDNXRJYLRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c1-28(2,3)22-16-18(15-17-7-4-5-8-19(17)22)26-27-21(12-14-30-26)25-20-9-6-13-29-23(20)10-11-24(25)31-27/h4-9,12-16H,10-11H2,1-3H3.
What are the key properties of 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene has a molecular weight of 404.51 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butylnaphthalen-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is sourced from PubChem (CID 171581401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).