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 156610454

IUPAC13-(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)CC1CCC(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)
InChIKeyAXARGQKXABWNLC-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.68
Rot. Bonds2

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

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 156610454) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 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 Name13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID156610454
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name13-(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)CC1CCC(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)
InChIKeyAXARGQKXABWNLC-UHFFFAOYSA-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 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

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
13-[(4-Fluorophenyl)sulfonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one
CID 137256759

Frequently Asked Questions

What is the IUPAC name of 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 13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 156610454) is 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 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 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)CC1CCC(C2)N1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
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 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 156610454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).