6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene

C27H20FNOS — CID 177073361

IUPAC6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
SMILESCC(C)(C)c1cc(-c2ncc(F)c3c2sc2c4ccccc4oc23)cc2ccccc12
InChIInChI=1S/C27H20FNOS/c1-27(2,3)19-13-16(12-15-8-4-5-9-17(15)19)23-26-22(20(28)14-29-23)24-25(31-26)18-10-6-7-11-21(18)30-24/h4-14H,1-3H3
InChIKeyCQMPVRZRRMSZER-UHFFFAOYSA-N
MW425.53 g/mol
LogP8.45
Rot. Bonds1

About 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene

6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene (PubChem CID 177073361) has the molecular formula C27H20FNOS and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene.

Molecular Properties

Compound Name6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
PubChem CID177073361
Molecular FormulaC27H20FNOS
Molecular Weight425.53 g/mol
Exact Mass425.12
IUPAC Name6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
SMILESCC(C)(C)c1cc(-c2ncc(F)c3c2sc2c4ccccc4oc23)cc2ccccc12
InChIInChI=1S/C27H20FNOS/c1-27(2,3)19-13-16(12-15-8-4-5-9-17(15)19)23-26-22(20(28)14-29-23)24-25(31-26)18-10-6-7-11-21(18)30-24/h4-14H,1-3H3
InChIKeyCQMPVRZRRMSZER-UHFFFAOYSA-N
XLogP8.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene with MolForge

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Related Compounds

[3-(12-fluoro-4,5-dimethyl-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl)naphthalen-1-yl]-trimethylsilane
CID 177073393
[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane
CID 172520343
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354335
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-4-yl)thieno[2,3-c]pyridine
CID 171718617
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
[1-(4-tert-butylnaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-6-yl]-trimethylgermane
CID 166018616
7-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzofuran-3-yl)furo[2,3-c]pyridine
CID 171718045
7-(4-tert-butylnaphthalen-2-yl)-2-(3-methyl-1-benzofuran-2-yl)furo[2,3-c]pyridine
CID 170660593
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene (CID 177073361) is 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene.
What is the SMILES notation for 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The canonical SMILES for 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene is CC(C)(C)c1cc(-c2ncc(F)c3c2sc2c4ccccc4oc23)cc2ccccc12.
What is the InChIKey of 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The InChIKey is CQMPVRZRRMSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNOS/c1-27(2,3)19-13-16(12-15-8-4-5-9-17(15)19)23-26-22(20(28)14-29-23)24-25(31-26)18-10-6-7-11-21(18)30-24/h4-14H,1-3H3.
What are the key properties of 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene has a molecular weight of 425.53 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene is sourced from PubChem (CID 177073361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).