(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C22H28FN3S — CID 171153920

IUPAC(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESFc1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C22H28FN3S/c23-18-6-3-7-19(13-18)24-22(27)26-10-4-5-15-11-16-12-17(21(15)26)14-25-9-2-1-8-20(16)25/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1
InChIKeySFZKSMYOHLQJPL-XRUXWCASSA-N
MW385.55 g/mol
LogP4.42
Rot. Bonds1

About (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 171153920) has the molecular formula C22H28FN3S and a molecular weight of 385.55 g/mol. Its IUPAC name is (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID171153920
Molecular FormulaC22H28FN3S
Molecular Weight385.55 g/mol
Exact Mass385.20
IUPAC Name(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESFc1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C22H28FN3S/c23-18-6-3-7-19(13-18)24-22(27)26-10-4-5-15-11-16-12-17(21(15)26)14-25-9-2-1-8-20(16)25/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1
InChIKeySFZKSMYOHLQJPL-XRUXWCASSA-N
XLogP4.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171157063
(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
(1R,2S,9R,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92970698
(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153639
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364174
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 5303159
(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 171153920) is (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is Fc1cccc(NC(=S)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)c1.
What is the InChIKey of (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is SFZKSMYOHLQJPL-XRUXWCASSA-N. The full InChI is InChI=1S/C22H28FN3S/c23-18-6-3-7-19(13-18)24-22(27)26-10-4-5-15-11-16-12-17(21(15)26)14-25-9-2-1-8-20(16)25/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1.
What are the key properties of (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 385.55 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 171153920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).