13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

C15H16ClFN4OS — CID 176612552

IUPAC13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OCCC1CCCCN21
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9-13(20-15)21-6-3-2-4-8(21)5-7-22-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3
InChIKeyNBQGAZCJELHWEP-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.68
Rot. Bonds1

About 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (PubChem CID 176612552) has the molecular formula C15H16ClFN4OS and a molecular weight of 354.84 g/mol. Its IUPAC name is 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
PubChem CID176612552
Molecular FormulaC15H16ClFN4OS
Molecular Weight354.84 g/mol
Exact Mass354.07
IUPAC Name13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OCCC1CCCCN21
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9-13(20-15)21-6-3-2-4-8(21)5-7-22-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3
InChIKeyNBQGAZCJELHWEP-UHFFFAOYSA-N
XLogP3.68
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.68
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-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene with MolForge

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Related Compounds

(6R)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176852249
(7S)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756128
(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612566
(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852172
(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
CID 176612630
7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
CID 176974515
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 174147734
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
7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 175975998
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)piperidine-1-carboxylate
CID 176724676
7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-12-(oxan-2-yloxy)-14-(oxolan-3-yl)-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 169181459
tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360

Frequently Asked Questions

What is the IUPAC name of 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The IUPAC name of 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (CID 176612552) is 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is CSc1nc2c3c(nc(Cl)c(F)c3n1)OCCC1CCCCN21.
What is the InChIKey of 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
The InChIKey is NBQGAZCJELHWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9-13(20-15)21-6-3-2-4-8(21)5-7-22-14(9)19-12(16)10(11)17/h8H,2-7H2,1H3.
What are the key properties of 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene has a molecular weight of 354.84 g/mol, XLogP of 3.68, 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-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 176612552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).