15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one

C14H11FN4O2S — CID 170410466

IUPAC15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one
SMILESCCCn1c(=O)c2oc3cccc(F)c3c2n2c(=S)[nH]nc12
InChIInChI=1S/C14H11FN4O2S/c1-2-6-18-12(20)11-10(19-13(18)16-17-14(19)22)9-7(15)4-3-5-8(9)21-11/h3-5H,2,6H2,1H3,(H,17,22)
InChIKeyGHAGCXFZQJTOIB-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.00
Rot. Bonds2

About 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one

15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one (PubChem CID 170410466) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one.

Molecular Properties

Compound Name15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one
PubChem CID170410466
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one
SMILESCCCn1c(=O)c2oc3cccc(F)c3c2n2c(=S)[nH]nc12
InChIInChI=1S/C14H11FN4O2S/c1-2-6-18-12(20)11-10(19-13(18)16-17-14(19)22)9-7(15)4-3-5-8(9)21-11/h3-5H,2,6H2,1H3,(H,17,22)
InChIKeyGHAGCXFZQJTOIB-UHFFFAOYSA-N
XLogP3.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410545
8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410539
5-fluoro-3-propyl-1H-quinazoline-2,4-dione
CID 117261040
3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389605
9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519685
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162644184
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390110
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one?
The IUPAC name of 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one (CID 170410466) is 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one.
What is the SMILES notation for 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one?
The canonical SMILES for 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one is CCCn1c(=O)c2oc3cccc(F)c3c2n2c(=S)[nH]nc12.
What is the InChIKey of 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one?
The InChIKey is GHAGCXFZQJTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-2-6-18-12(20)11-10(19-13(18)16-17-14(19)22)9-7(15)4-3-5-8(9)21-11/h3-5H,2,6H2,1H3,(H,17,22).
What are the key properties of 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one?
15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one has a molecular weight of 318.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one is sourced from PubChem (CID 170410466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).