(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

C26H28F2N2OS — CID 155926865

IUPAC(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4ccc(F)cc4F)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H28F2N2OS/c1-25-12-10-21-23(30-24(32-21)29-20-7-3-14(27)13-19(20)28)18(25)5-4-15-16-6-8-22(31)26(16,2)11-9-17(15)25/h3,5,7,13,15-17H,4,6,8-12H2,1-2H3,(H,29,30)/t15-,16-,17-,25+,26-/m0/s1
InChIKeyCXHOVWMBJREJBH-ASSKYBCQSA-N
MW454.59 g/mol
LogP6.92
Rot. Bonds2

About (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 155926865) has the molecular formula C26H28F2N2OS and a molecular weight of 454.59 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID155926865
Molecular FormulaC26H28F2N2OS
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4ccc(F)cc4F)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H28F2N2OS/c1-25-12-10-21-23(30-24(32-21)29-20-7-3-14(27)13-19(20)28)18(25)5-4-15-16-6-8-22(31)26(16,2)11-9-17(15)25/h3,5,7,13,15-17H,4,6,8-12H2,1-2H3,(H,29,30)/t15-,16-,17-,25+,26-/m0/s1
InChIKeyCXHOVWMBJREJBH-ASSKYBCQSA-N
XLogP6.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one with MolForge

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Related Compounds

(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156598062
Androst-4-en-3-one, 17-beta-(2-anilino-4-thiazolyl)-
CID 57045
(1S,2R,13R,14S,18S)-7-(4-fluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 155927006
(1S,2R,13R,14S,18S)-7-(2-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162624222
(1S,2R,13R,14S,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162470484
(5R,5aS,7R)-N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 162624213
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(2-phenylethylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 155927872
(1S,2R,13S,14S,17R,18R)-N-(2-fluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395197
(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395880
(1S,2R,13S,14S,17R,18R)-N-(3,5-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162396062
(1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196718
(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196739

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 155926865) is (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is C[C@]12CCc3sc(Nc4ccc(F)cc4F)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is CXHOVWMBJREJBH-ASSKYBCQSA-N. The full InChI is InChI=1S/C26H28F2N2OS/c1-25-12-10-21-23(30-24(32-21)29-20-7-3-14(27)13-19(20)28)18(25)5-4-15-16-6-8-22(31)26(16,2)11-9-17(15)25/h3,5,7,13,15-17H,4,6,8-12H2,1-2H3,(H,29,30)/t15-,16-,17-,25+,26-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 454.59 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 155926865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).