5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one

C13H7F2NO2S — CID 169152935

IUPAC5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one
SMILESCc1c(=O)c2cc(F)c(F)c3c2n2c(csc12)CO3
InChIInChI=1S/C13H7F2NO2S/c1-5-11(17)7-2-8(14)9(15)12-10(7)16-6(3-18-12)4-19-13(5)16/h2,4H,3H2,1H3
InChIKeyKCVGSBJGUCZLGK-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.99
Rot. Bonds

About 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one

5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one (PubChem CID 169152935) has the molecular formula C13H7F2NO2S and a molecular weight of 279.27 g/mol. Its IUPAC name is 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one.

Molecular Properties

Compound Name5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one
PubChem CID169152935
Molecular FormulaC13H7F2NO2S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one
SMILESCc1c(=O)c2cc(F)c(F)c3c2n2c(csc12)CO3
InChIInChI=1S/C13H7F2NO2S/c1-5-11(17)7-2-8(14)9(15)12-10(7)16-6(3-18-12)4-19-13(5)16/h2,4H,3H2,1H3
InChIKeyKCVGSBJGUCZLGK-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one with MolForge

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Related Compounds

6-fluoro-5-(3-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14390999
5-(3-acetamidopyrrolidin-1-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14673311
[5-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70281130
[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70346380
2-ethyl-6,7-difluoro-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769214
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
ethyl 2-(chloromethyl)-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 13309009
(2R)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 6921683
ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
CID 19777242
(14-cyclopropylimino-9,10-difluoro-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl) hydrogen carbonate
CID 67799967
CID 67883209
CID 67883209
ethyl 6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate
CID 58134861

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one?
The IUPAC name of 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one (CID 169152935) is 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one.
What is the SMILES notation for 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one?
The canonical SMILES for 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one is Cc1c(=O)c2cc(F)c(F)c3c2n2c(csc12)CO3.
What is the InChIKey of 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one?
The InChIKey is KCVGSBJGUCZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO2S/c1-5-11(17)7-2-8(14)9(15)12-10(7)16-6(3-18-12)4-19-13(5)16/h2,4H,3H2,1H3.
What are the key properties of 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one?
5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one has a molecular weight of 279.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one is sourced from PubChem (CID 169152935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).