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

C21H24BrClFN3O4S — CID 169181459

IUPAC7-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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC(OC1CCCCO1)CN2C1CCOC1
InChIInChI=1S/C21H24BrClFN3O4S/c1-32-21-25-18-14-19(16(23)15(22)17(18)24)30-10-12(31-13-4-2-3-6-29-13)8-27(20(14)26-21)11-5-7-28-9-11/h11-13H,2-10H2,1H3
InChIKeyOLKIRWSYTCOMHJ-UHFFFAOYSA-N
MW548.86 g/mol
LogP4.81
Rot. Bonds4

About 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

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 (PubChem CID 169181459) has the molecular formula C21H24BrClFN3O4S and a molecular weight of 548.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID169181459
Molecular FormulaC21H24BrClFN3O4S
Molecular Weight548.86 g/mol
Exact Mass547.03
IUPAC Name7-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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC(OC1CCCCO1)CN2C1CCOC1
InChIInChI=1S/C21H24BrClFN3O4S/c1-32-21-25-18-14-19(16(23)15(22)17(18)24)30-10-12(31-13-4-2-3-6-29-13)8-27(20(14)26-21)11-5-7-28-9-11/h11-13H,2-10H2,1H3
InChIKeyOLKIRWSYTCOMHJ-UHFFFAOYSA-N
XLogP4.81
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC(OC1CCCCO1)CN2C1CCOC1.
What is the InChIKey of 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?
The InChIKey is OLKIRWSYTCOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFN3O4S/c1-32-21-25-18-14-19(16(23)15(22)17(18)24)30-10-12(31-13-4-2-3-6-29-13)8-27(20(14)26-21)11-5-7-28-9-11/h11-13H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 548.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169181459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).