(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C27H35FN2O4S — CID 133070078

IUPAC(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(S(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H35FN2O4S/c1-3-16-29-17-8-9-18-30(35(32,33)26-15-14-21(28)19-20(26)2)23-11-5-7-13-25(23)34-24-12-6-4-10-22(24)27(29)31/h4,6,10,12,14-15,19,23,25H,3,5,7-9,11,13,16-18H2,1-2H3/t23-,25+/m1/s1
InChIKeySDPUZTNOIWVWSI-NOZRDPDXSA-N
MW502.65 g/mol
LogP5.16
Rot. Bonds4

About (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 133070078) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.

Molecular Properties

Compound Name(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID133070078
Molecular FormulaC27H35FN2O4S
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(S(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H35FN2O4S/c1-3-16-29-17-8-9-18-30(35(32,33)26-15-14-21(28)19-20(26)2)23-11-5-7-13-25(23)34-24-12-6-4-10-22(24)27(29)31/h4,6,10,12,14-15,19,23,25H,3,5,7-9,11,13,16-18H2,1-2H3/t23-,25+/m1/s1
InChIKeySDPUZTNOIWVWSI-NOZRDPDXSA-N
XLogP5.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-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-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070021
(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
(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
(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-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078317
(3S,8R)-16-propyl-9-(pyrimidine-2-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078085
(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)-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
(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133077826
(3S,8R)-16-propyl-9-(pyrimidine-4-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078279
(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133078218

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The IUPAC name of (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 133070078) is (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-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)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The canonical SMILES for (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is CCCN1CCCCN(S(=O)(=O)c2ccc(F)cc2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is SDPUZTNOIWVWSI-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-3-16-29-17-8-9-18-30(35(32,33)26-15-14-21(28)19-20(26)2)23-11-5-7-13-25(23)34-24-12-6-4-10-22(24)27(29)31/h4,6,10,12,14-15,19,23,25H,3,5,7-9,11,13,16-18H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 502.65 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 133070078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).