(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C17H17F2N3O3S — CID 137256767

IUPAC(1S,10R)-13-(2,4-difluorophenyl)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)cc1F
InChIInChI=1S/C17H17F2N3O3S/c1-9-20-15-8-12-4-3-11(7-13(15)17(23)21-9)22(12)26(24,25)16-5-2-10(18)6-14(16)19/h2,5-6,11-12H,3-4,7-8H2,1H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyAXARGQKXABWNLC-NEPJUHHUSA-N
MW381.40 g/mol
LogP1.68
Rot. Bonds2

About (1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256767) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is (1S,10R)-13-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256767
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name(1S,10R)-13-(2,4-difluorophenyl)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)cc1F
InChIInChI=1S/C17H17F2N3O3S/c1-9-20-15-8-12-4-3-11(7-13(15)17(23)21-9)22(12)26(24,25)16-5-2-10(18)6-14(16)19/h2,5-6,11-12H,3-4,7-8H2,1H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyAXARGQKXABWNLC-NEPJUHHUSA-N
XLogP1.68
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610470
13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610509
5-methyl-13-[(5-methylthiophen-3-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816214
(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 124741429
13-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816225
(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane
CID 146532221
(1S,10R)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763891
(1S,10R)-5-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
CID 137256776
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
12-(4-fluorophenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609963
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137256767) is (1S,10R)-13-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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)cc1F.
What is the InChIKey of (1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is AXARGQKXABWNLC-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-9-20-15-8-12-4-3-11(7-13(15)17(23)21-9)22(12)26(24,25)16-5-2-10(18)6-14(16)19/h2,5-6,11-12H,3-4,7-8H2,1H3,(H,20,21,23)/t11-,12+/m1/s1.
What are the key properties of (1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 381.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).