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]

C20H18ClN3OS — CID 67951326

IUPAC7-(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]
SMILESCc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CNC1
InChIInChI=1S/C20H18ClN3OS/c1-10-12(3)26-18-15(10)17(13-4-6-14(21)7-5-13)23-20(8-22-9-20)19-16(18)11(2)25-24-19/h4-7,22H,8-9H2,1-3H3
InChIKeyVPKGQIBTJRMEGN-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.63
Rot. Bonds1

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-9,3'-azetidine]

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] (PubChem CID 67951326) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 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-9,3'-azetidine].

Molecular Properties

Compound Name7-(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]
PubChem CID67951326
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name7-(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]
SMILESCc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CNC1
InChIInChI=1S/C20H18ClN3OS/c1-10-12(3)26-18-15(10)17(13-4-6-14(21)7-5-13)23-20(8-22-9-20)19-16(18)11(2)25-24-19/h4-7,22H,8-9H2,1-3H3
InChIKeyVPKGQIBTJRMEGN-UHFFFAOYSA-N
XLogP4.63
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.63
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-9,3'-azetidine] 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-9,2'-cyclopropane]-1'-yl]methanol
CID 67951321
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
(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
(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
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'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane
CID 157350118
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
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
3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2-oxazole
CID 2745567
7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene
CID 123196135
5-(4-chlorophenyl)-3,6,7-trimethyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
CID 146273817
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

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-9,3'-azetidine]?
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-9,3'-azetidine] (CID 67951326) 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-9,3'-azetidine].
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-9,3'-azetidine]?
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-9,3'-azetidine] is Cc1onc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC21CNC1.
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-9,3'-azetidine]?
The InChIKey is VPKGQIBTJRMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-10-12(3)26-18-15(10)17(13-4-6-14(21)7-5-13)23-20(8-22-9-20)19-16(18)11(2)25-24-19/h4-7,22H,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-9,3'-azetidine]?
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] has a molecular weight of 383.90 g/mol, XLogP of 4.63, 1 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-9,3'-azetidine] is sourced from PubChem (CID 67951326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).