12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol

C15H16ClFN4OS — CID 170726961

IUPAC12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)CC(O)C1CCCCN21
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-19-12-10-7(18-13(16)11(12)17)6-9(22)8-4-2-3-5-21(8)14(10)20-15/h8-9,22H,2-6H2,1H3
InChIKeyOXDVOCASRYWHRA-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.82
Rot. Bonds1

About 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol

12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol (PubChem CID 170726961) has the molecular formula C15H16ClFN4OS and a molecular weight of 354.84 g/mol. Its IUPAC name is 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol.

Molecular Properties

Compound Name12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol
PubChem CID170726961
Molecular FormulaC15H16ClFN4OS
Molecular Weight354.84 g/mol
Exact Mass354.07
IUPAC Name12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)CC(O)C1CCCCN21
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-19-12-10-7(18-13(16)11(12)17)6-9(22)8-4-2-3-5-21(8)14(10)20-15/h8-9,22H,2-6H2,1H3
InChIKeyOXDVOCASRYWHRA-UHFFFAOYSA-N
XLogP2.82
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169881466
(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
CID 170376606
[1-(5,7-Dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 170554031
1-(5,7-Dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 170554032
(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 170554034
(1R)-3-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)cyclohexan-1-ol
CID 170554064
[1-(7-Chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 170554074
(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 170554116
(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 170554128
1-(7-Chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 170554130
1-(5,7-Dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol
CID 170554136
(3R)-1-[7-chloro-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170554153

Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol?
The IUPAC name of 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol (CID 170726961) is 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol.
What is the SMILES notation for 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol?
The canonical SMILES for 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol is CSc1nc2c3c(nc(Cl)c(F)c3n1)CC(O)C1CCCCN21.
What is the InChIKey of 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol?
The InChIKey is OXDVOCASRYWHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4OS/c1-23-15-19-12-10-7(18-13(16)11(12)17)6-9(22)8-4-2-3-5-21(8)14(10)20-15/h8-9,22H,2-6H2,1H3.
What are the key properties of 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol?
12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol has a molecular weight of 354.84 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-fluoro-16-methylsulfanyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol is sourced from PubChem (CID 170726961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).