13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

C15H17ClFN5S — CID 176727535

IUPAC13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)CCN1CCCCCN21
InChIInChI=1S/C15H17ClFN5S/c1-23-15-19-12-10-9(18-13(16)11(12)17)5-8-21-6-3-2-4-7-22(21)14(10)20-15/h2-8H2,1H3
InChIKeyUBESXFDIJWIQMX-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.30
Rot. Bonds1

About 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (PubChem CID 176727535) has the molecular formula C15H17ClFN5S and a molecular weight of 353.85 g/mol. Its IUPAC name is 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

Molecular Properties

Compound Name13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
PubChem CID176727535
Molecular FormulaC15H17ClFN5S
Molecular Weight353.85 g/mol
Exact Mass353.09
IUPAC Name13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)CCN1CCCCCN21
InChIInChI=1S/C15H17ClFN5S/c1-23-15-19-12-10-9(18-13(16)11(12)17)5-8-21-6-3-2-4-7-22(21)14(10)20-15/h2-8H2,1H3
InChIKeyUBESXFDIJWIQMX-UHFFFAOYSA-N
XLogP3.30
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene with MolForge

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Related Compounds

(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
4-(Azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 169000723
(4R,7S,8S)-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(19),12,14,16-pentaene
CID 169255590
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
5-[2-(Azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255988
N-butyl-2,5,7-trichloro-N-(ethylsulfanylmethyl)-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169565309
(4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 170374474
(4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 170374929
7-Chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 170554026
5,7-Dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 170554040

Frequently Asked Questions

What is the IUPAC name of 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The IUPAC name of 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (CID 176727535) is 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.
What is the SMILES notation for 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The canonical SMILES for 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is CSc1nc2c3c(nc(Cl)c(F)c3n1)CCN1CCCCCN21.
What is the InChIKey of 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The InChIKey is UBESXFDIJWIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5S/c1-23-15-19-12-10-9(18-13(16)11(12)17)5-8-21-6-3-2-4-7-22(21)14(10)20-15/h2-8H2,1H3.
What are the key properties of 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene has a molecular weight of 353.85 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-14-fluoro-17-methylsulfanyl-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 176727535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).