3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol

C22H25Cl2N3O2S — CID 167132984

IUPAC3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
SMILESCS(C)(C)C#Cc1nc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C22H25Cl2N3O2S/c1-30(2,3)10-7-16-20(19-15(23)5-4-6-18(19)28)21(24)22-17(26-16)12-27-9-8-25-11-14(27)13-29-22/h4-6,14,25,28H,8-9,11-13H2,1-3H3/t14-/m1/s1
InChIKeyRLFNJYMHHSFVMW-CQSZACIVSA-N
MW466.43 g/mol
LogP3.93
Rot. Bonds1

About 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol

3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol (PubChem CID 167132984) has the molecular formula C22H25Cl2N3O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
PubChem CID167132984
Molecular FormulaC22H25Cl2N3O2S
Molecular Weight466.43 g/mol
Exact Mass465.10
IUPAC Name3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
SMILESCS(C)(C)C#Cc1nc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C22H25Cl2N3O2S/c1-30(2,3)10-7-16-20(19-15(23)5-4-6-18(19)28)21(24)22-17(26-16)12-27-9-8-25-11-14(27)13-29-22/h4-6,14,25,28H,8-9,11-13H2,1-3H3/t14-/m1/s1
InChIKeyRLFNJYMHHSFVMW-CQSZACIVSA-N
XLogP3.93
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684178
3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
CID 155684416
3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol
CID 155684222
2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
CID 155684383
(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684517
2-[(11R)-7-chloro-4-[(2S,4S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172747142
3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
CID 155684231
2-[(11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172769424
(3S)-4-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-1,3-dimethylpiperazin-2-one
CID 172862303
2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol
CID 155684191
2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol
CID 167132970
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820916

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol?
The IUPAC name of 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol (CID 167132984) is 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol.
What is the SMILES notation for 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol?
The canonical SMILES for 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol is CS(C)(C)C#Cc1nc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2.
What is the InChIKey of 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol?
The InChIKey is RLFNJYMHHSFVMW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S/c1-30(2,3)10-7-16-20(19-15(23)5-4-6-18(19)28)21(24)22-17(26-16)12-27-9-8-25-11-14(27)13-29-22/h4-6,14,25,28H,8-9,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol?
3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol has a molecular weight of 466.43 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol is sourced from PubChem (CID 167132984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).