(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one

C29H36ClF3N4OS — CID 167079579

IUPAC(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one
SMILESCC[C@H](CCCS)C(=O)CC(C)[C@@H](c1ccc(N2CCC(C)(C)c3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C29H36ClF3N4OS/c1-5-19(7-6-14-39)23(38)15-18(2)26(29(31,32)33)20-8-10-21(11-9-20)36-13-12-28(3,4)27-22(36)17-34-25-16-24(30)35-37(25)27/h8-11,16-19,26,39H,5-7,12-15H2,1-4H3/t18?,19-,26+/m1/s1
InChIKeyBCTCALWLBIZNRF-QJVREYQTSA-N
MW581.15 g/mol
LogP8.18
Rot. Bonds10

About (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one

(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one (PubChem CID 167079579) has the molecular formula C29H36ClF3N4OS and a molecular weight of 581.15 g/mol. Its IUPAC name is (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one.

Molecular Properties

Compound Name(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one
PubChem CID167079579
Molecular FormulaC29H36ClF3N4OS
Molecular Weight581.15 g/mol
Exact Mass580.23
IUPAC Name(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one
SMILESCC[C@H](CCCS)C(=O)CC(C)[C@@H](c1ccc(N2CCC(C)(C)c3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C29H36ClF3N4OS/c1-5-19(7-6-14-39)23(38)15-18(2)26(29(31,32)33)20-8-10-21(11-9-20)36-13-12-28(3,4)27-22(36)17-34-25-16-24(30)35-37(25)27/h8-11,16-19,26,39H,5-7,12-15H2,1-4H3/t18?,19-,26+/m1/s1
InChIKeyBCTCALWLBIZNRF-QJVREYQTSA-N
XLogP8.18
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.15
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one?
The IUPAC name of (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one (CID 167079579) is (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one.
What is the SMILES notation for (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one?
The canonical SMILES for (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one is CC[C@H](CCCS)C(=O)CC(C)[C@@H](c1ccc(N2CCC(C)(C)c3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.
What is the InChIKey of (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one?
The InChIKey is BCTCALWLBIZNRF-QJVREYQTSA-N. The full InChI is InChI=1S/C29H36ClF3N4OS/c1-5-19(7-6-14-39)23(38)15-18(2)26(29(31,32)33)20-8-10-21(11-9-20)36-13-12-28(3,4)27-22(36)17-34-25-16-24(30)35-37(25)27/h8-11,16-19,26,39H,5-7,12-15H2,1-4H3/t18?,19-,26+/m1/s1.
What are the key properties of (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one?
(2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one has a molecular weight of 581.15 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-6-ethyl-1,1,1-trifluoro-3-methyl-9-sulfanylnonan-5-one is sourced from PubChem (CID 167079579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).