(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C17H18FN3O3S — CID 137256759

IUPAC(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c1-10-19-16-9-13-5-4-12(8-15(16)17(22)20-10)21(13)25(23,24)14-6-2-11(18)3-7-14/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyFGYXISHQSZDKTO-OLZOCXBDSA-N
MW363.41 g/mol
LogP1.54
Rot. Bonds2

About (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256759) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256759
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c1-10-19-16-9-13-5-4-12(8-15(16)17(22)20-10)21(13)25(23,24)14-6-2-11(18)3-7-14/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyFGYXISHQSZDKTO-OLZOCXBDSA-N
XLogP1.54
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Rel-(6R,9S)-11-[(2-ethylphenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256782
(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256812
2-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796760
2-[1-(3,4-Difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796862
2-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796865
2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891219
2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891220
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891267
2-[(2R)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891268
2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891271
2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891272
Rel-(6R,9S)-11-[(2,4-difluorophenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256767

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137256759) is (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is FGYXISHQSZDKTO-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-10-19-16-9-13-5-4-12(8-15(16)17(22)20-10)21(13)25(23,24)14-6-2-11(18)3-7-14/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1.
What are the key properties of (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 363.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-13-(4-fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).