[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol

C21H19ClN2O2S — CID 67951321

IUPAC[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol
SMILESCc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1CO
InChIInChI=1S/C21H19ClN2O2S/c1-10-12(3)27-19-16(10)18(13-4-6-15(22)7-5-13)23-21(8-14(21)9-25)20-17(19)11(2)26-24-20/h4-7,14,25H,8-9H2,1-3H3
InChIKeyBCMXGQTZEDRVRZ-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.04
Rot. Bonds2

About [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol

[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol (PubChem CID 67951321) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol.

Molecular Properties

Compound Name[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol
PubChem CID67951321
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol
SMILESCc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1CO
InChIInChI=1S/C21H19ClN2O2S/c1-10-12(3)27-19-16(10)18(13-4-6-15(22)7-5-13)23-21(8-14(21)9-25)20-17(19)11(2)26-24-20/h4-7,14,25H,8-9H2,1-3H3
InChIKeyBCMXGQTZEDRVRZ-UHFFFAOYSA-N
XLogP5.04
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol with MolForge

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Related Compounds

7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,3'-azetidine]
CID 67951326
(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
CID 118595660
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
7-(4-chlorophenyl)-12-ethyl-2'-(methoxymethyl)-4,5,14-trimethylspiro[3-thia-1,8,13-triazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7,10,13-pentaene-9,1'-cyclopropane]
CID 123904445
4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,1'-cyclopropane]-7-one
CID 158666618
5-(4-chlorophenyl)-6,7-dimethyl-2-oxospiro[1H-thieno[2,3-e][1,4]diazepine-3,3'-azetidine]-1'-carboxylic acid
CID 136591160
6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane];(2'S,9R)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane];7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 158959865
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073
1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one
CID 159807840
2-[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 123436752
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434

Frequently Asked Questions

What is the IUPAC name of [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol?
The IUPAC name of [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol (CID 67951321) is [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol.
What is the SMILES notation for [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol?
The canonical SMILES for [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol is Cc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CC1CO.
What is the InChIKey of [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol?
The InChIKey is BCMXGQTZEDRVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-10-12(3)27-19-16(10)18(13-4-6-15(22)7-5-13)23-21(8-14(21)9-25)20-17(19)11(2)26-24-20/h4-7,14,25H,8-9H2,1-3H3.
What are the key properties of [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol?
[7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol has a molecular weight of 398.92 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chlorophenyl)-4,5,13-trimethylspiro[12-oxa-3-thia-8,11-diazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaene-9,2'-cyclopropane]-1'-yl]methanol is sourced from PubChem (CID 67951321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).