1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene

C30H39ClF2N2OS — CID 145197324

IUPAC1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene
SMILESC=C.CC(C)(C)C.CSN1c2c(C)c(CC(C)=O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)CC1C(F)F
InChIInChI=1S/C23H23ClF2N2OS.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(24)8-6-15)17(10-13(2)29)14(3)21-22(18)27(12)11-19(23(25)26)28(21)30-4;1-5(2,3)4;1-2/h5-9,19,23H,10-11H2,1-4H3;1-4H3;1-2H2
InChIKeyZKWYCFAOSFAUTO-UHFFFAOYSA-N
MW549.17 g/mol
LogP9.30
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene

1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene (PubChem CID 145197324) has the molecular formula C30H39ClF2N2OS and a molecular weight of 549.17 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene
PubChem CID145197324
Molecular FormulaC30H39ClF2N2OS
Molecular Weight549.17 g/mol
Exact Mass548.24
IUPAC Name1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene
SMILESC=C.CC(C)(C)C.CSN1c2c(C)c(CC(C)=O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)CC1C(F)F
InChIInChI=1S/C23H23ClF2N2OS.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(24)8-6-15)17(10-13(2)29)14(3)21-22(18)27(12)11-19(23(25)26)28(21)30-4;1-5(2,3)4;1-2/h5-9,19,23H,10-11H2,1-4H3;1-4H3;1-2H2
InChIKeyZKWYCFAOSFAUTO-UHFFFAOYSA-N
XLogP9.30
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.17
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
CID 145197212
2-[5-(4-chlorophenyl)-2,7,11-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407601
2-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407340
2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197332
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407303
acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane
CID 145197119
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol
CID 145197375
methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197277
11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene
CID 145197382
2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197202
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
CID 158763409

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene?
The IUPAC name of 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene (CID 145197324) is 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene?
The canonical SMILES for 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene is C=C.CC(C)(C)C.CSN1c2c(C)c(CC(C)=O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)CC1C(F)F.
What is the InChIKey of 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene?
The InChIKey is ZKWYCFAOSFAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2OS.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(24)8-6-15)17(10-13(2)29)14(3)21-22(18)27(12)11-19(23(25)26)28(21)30-4;1-5(2,3)4;1-2/h5-9,19,23H,10-11H2,1-4H3;1-4H3;1-2H2.
What are the key properties of 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene?
1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene has a molecular weight of 549.17 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene is sourced from PubChem (CID 145197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).