13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H17FN4O2S — CID 153048129

IUPAC13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOC1=CC=C(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C(F)C1
InChIInChI=1S/C18H17FN4O2S/c1-22(2)13-6-7-20-17-14(13)15-16(26-17)18(24)23(9-21-15)12-5-4-10(25-3)8-11(12)19/h4-7,9,11H,8H2,1-3H3
InChIKeyVHAIRTWMSFMYST-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.19
Rot. Bonds3

About 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 153048129) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID153048129
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOC1=CC=C(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C(F)C1
InChIInChI=1S/C18H17FN4O2S/c1-22(2)13-6-7-20-17-14(13)15-16(26-17)18(24)23(9-21-15)12-5-4-10(25-3)8-11(12)19/h4-7,9,11H,8H2,1-3H3
InChIKeyVHAIRTWMSFMYST-UHFFFAOYSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
13-(dimethylamino)-5-(3-ethynyl-4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048578
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
5-(6-methoxy-3-bicyclo[4.1.0]hepta-2,4-dienyl)-13-[methyl(propyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160173
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11646239
5-[(3-amino-4-chlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048499
N-[4-cyclopropyl-13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]-2-methylbutanamide
CID 70868980

Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 153048129) is 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COC1=CC=C(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C(F)C1.
What is the InChIKey of 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is VHAIRTWMSFMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-22(2)13-6-7-20-17-14(13)15-16(26-17)18(24)23(9-21-15)12-5-4-10(25-3)8-11(12)19/h4-7,9,11H,8H2,1-3H3.
What are the key properties of 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 372.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 153048129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).