(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C26H34N2O4S — CID 110062955

IUPAC(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCc1cccc(CS(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C26H34N2O4S/c1-20-10-9-11-21(18-20)19-33(30,31)28-17-8-7-16-27(2)26(29)22-12-3-5-14-24(22)32-25-15-6-4-13-23(25)28/h3,5,9-12,14,18,23,25H,4,6-8,13,15-17,19H2,1-2H3/t23-,25+/m1/s1
InChIKeyFXOZPFJUDPGCDZ-NOZRDPDXSA-N
MW470.64 g/mol
LogP4.38
Rot. Bonds3

About (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 110062955) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.

Molecular Properties

Compound Name(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID110062955
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCc1cccc(CS(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C26H34N2O4S/c1-20-10-9-11-21(18-20)19-33(30,31)28-17-8-7-16-27(2)26(29)22-12-3-5-14-24(22)32-25-15-6-4-13-23(25)28/h3,5,9-12,14,18,23,25H,4,6-8,13,15-17,19H2,1-2H3/t23-,25+/m1/s1
InChIKeyFXOZPFJUDPGCDZ-NOZRDPDXSA-N
XLogP4.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one with MolForge

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Related Compounds

(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069885
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133067665
(3S,8R)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
(3S,8R)-16-methyl-9-(2-methylbenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077789
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079382
(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079190
(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 155994407
(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994645
(3S,8R)-14-methyl-9-(2-phenylbutanoyl)-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133071974
(3S,8R)-9-(2,6-difluorophenyl)sulfonyl-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070013
(3S,8R)-9-(2,5-dichlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069977

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The IUPAC name of (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 110062955) is (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.
What is the SMILES notation for (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The canonical SMILES for (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is Cc1cccc(CS(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is FXOZPFJUDPGCDZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-20-10-9-11-21(18-20)19-33(30,31)28-17-8-7-16-27(2)26(29)22-12-3-5-14-24(22)32-25-15-6-4-13-23(25)28/h3,5,9-12,14,18,23,25H,4,6-8,13,15-17,19H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 470.64 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 110062955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).