7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione

C18H15FN4O3S — CID 175667102

IUPAC7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione
SMILESCC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c2n[nH]c(=O)n32)CO1
InChIInChI=1S/C18H15FN4O3S/c1-18(2)7-11-12(8-26-18)27-15-13(11)14(24)22(10-5-3-9(19)4-6-10)16-20-21-17(25)23(15)16/h3-6H,7-8H2,1-2H3,(H,21,25)
InChIKeyNAGLNUDKZJIJLX-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.38
Rot. Bonds1

About 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione

7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione (PubChem CID 175667102) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione
PubChem CID175667102
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione
SMILESCC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c2n[nH]c(=O)n32)CO1
InChIInChI=1S/C18H15FN4O3S/c1-18(2)7-11-12(8-26-18)27-15-13(11)14(24)22(10-5-3-9(19)4-6-10)16-20-21-17(25)23(15)16/h3-6H,7-8H2,1-2H3,(H,21,25)
InChIKeyNAGLNUDKZJIJLX-UHFFFAOYSA-N
XLogP2.38
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione with MolForge

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Related Compounds

12,12-dimethyl-3-methylsulfanyl-7-phenyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1097647
3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 15992856
6,12,12-trimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 658009
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3523321
3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3803372
5-hydrazinyl-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4517374
6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 56692477
6,12,12-trimethyl-4-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 4874149
7,12,12-trimethyl-3-phenacylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658145
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 4976733
5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4907216

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione?
The IUPAC name of 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione (CID 175667102) is 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione?
The canonical SMILES for 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione is CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c2n[nH]c(=O)n32)CO1.
What is the InChIKey of 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione?
The InChIKey is NAGLNUDKZJIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-18(2)7-11-12(8-26-18)27-15-13(11)14(24)22(10-5-3-9(19)4-6-10)16-20-21-17(25)23(15)16/h3-6H,7-8H2,1-2H3,(H,21,25).
What are the key properties of 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione?
7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione has a molecular weight of 386.41 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione is sourced from PubChem (CID 175667102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).