(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H22N2O4S — CID 162862050

IUPAC(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-16-5-3-14(4-6-16)17-7-8-18-15-9-13(11-21(18)19(17)22)10-20(12-15)26(2,23)24/h3-8,13,15H,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyFNKBLGFJNGYAMX-UKRRQHHQSA-N
MW374.46 g/mol
LogP1.90
Rot. Bonds3

About (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162862050) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162862050
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-16-5-3-14(4-6-16)17-7-8-18-15-9-13(11-21(18)19(17)22)10-20(12-15)26(2,23)24/h3-8,13,15H,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyFNKBLGFJNGYAMX-UKRRQHHQSA-N
XLogP1.90
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-5-(4-methoxyphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162824372
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 11885283
(1R,9R)-5-(4-methoxyphenyl)-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796427
2-[2-[(1R,9S)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 11885128
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 73133750
5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
CID 73133746
5-(4-methoxyphenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133737
(1R,9R)-11-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11912434
N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 73133753
(1R,9R)-11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674748
3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162929355

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162862050) is (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FNKBLGFJNGYAMX-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-16-5-3-14(4-6-16)17-7-8-18-15-9-13(11-21(18)19(17)22)10-20(12-15)26(2,23)24/h3-8,13,15H,9-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 374.46 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-methoxyphenyl)-11-methylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162862050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).