(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine

C21H18Cl2FN5OS — CID 172620903

IUPAC(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine
SMILESCSNc1cc(F)c2c(c1)-c1nc(C)n3ccnc(c13)N2.OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12FN5S.C7H6Cl2O/c1-7-17-12-9-5-8(19-21-2)6-10(15)11(9)18-14-13(12)20(7)4-3-16-14;8-6-1-2-7(9)5(3-6)4-10/h3-6,19H,1-2H3,(H,16,18);1-3,10H,4H2
InChIKeyFHWYITLSTDZXDC-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.08
Rot. Bonds3

About (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine

(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine (PubChem CID 172620903) has the molecular formula C21H18Cl2FN5OS and a molecular weight of 478.38 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine.

Molecular Properties

Compound Name(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine
PubChem CID172620903
Molecular FormulaC21H18Cl2FN5OS
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC Name(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine
SMILESCSNc1cc(F)c2c(c1)-c1nc(C)n3ccnc(c13)N2.OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12FN5S.C7H6Cl2O/c1-7-17-12-9-5-8(19-21-2)6-10(15)11(9)18-14-13(12)20(7)4-3-16-14;8-6-1-2-7(9)5(3-6)4-10/h3-6,19H,1-2H3,(H,16,18);1-3,10H,4H2
InChIKeyFHWYITLSTDZXDC-UHFFFAOYSA-N
XLogP6.08
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine with MolForge

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Related Compounds

[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
CID 172620811
[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate
CID 172620889
[5-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 114865556
[5-(2,5-dichlorophenyl)-2-fluorophenyl]methanol
CID 118824338
[2-(2,4-dichlorophenyl)-3-fluoro-4-pyridinyl]methanol
CID 118813716
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
[5-chloro-2-(3,4-dichlorophenyl)phenyl]methanol
CID 71251754
[5-chloro-2-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methanol
CID 134530894
[2-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]methanol
CID 112612937
[6-(2,5-dichlorophenyl)-2-methyl-3-pyridinyl]methanol
CID 82452812
[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528338
2-(2,4-dichlorophenyl)-3-fluoro-6-methylpyridine
CID 170837737

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine?
The IUPAC name of (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine (CID 172620903) is (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine.
What is the SMILES notation for (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine?
The canonical SMILES for (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine is CSNc1cc(F)c2c(c1)-c1nc(C)n3ccnc(c13)N2.OCc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine?
The InChIKey is FHWYITLSTDZXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S.C7H6Cl2O/c1-7-17-12-9-5-8(19-21-2)6-10(15)11(9)18-14-13(12)20(7)4-3-16-14;8-6-1-2-7(9)5(3-6)4-10/h3-6,19H,1-2H3,(H,16,18);1-3,10H,4H2.
What are the key properties of (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine?
(2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine has a molecular weight of 478.38 g/mol, XLogP of 6.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine is sourced from PubChem (CID 172620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).