(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

C15H14BrClFN3OS — CID 176852249

IUPAC(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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC[C@H]1CCCN21
InChIInChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-4-7-3-2-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyDGUBNCGZJXQVIB-SSDOTTSWSA-N
MW418.72 g/mol
LogP4.66
Rot. Bonds1

About (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

(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 (PubChem CID 176852249) has the molecular formula C15H14BrClFN3OS and a molecular weight of 418.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176852249
Molecular FormulaC15H14BrClFN3OS
Molecular Weight418.72 g/mol
Exact Mass416.97
IUPAC Name(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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC[C@H]1CCCN21
InChIInChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-4-7-3-2-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyDGUBNCGZJXQVIB-SSDOTTSWSA-N
XLogP4.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
tert-butyl N-[3-(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)cyclobutyl]carbamate
CID 169181283
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 3-(7-bromo-8-chloro-6-fluoro-3-methylsulfonyl-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 176724809
7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176724652
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfanyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 170771598
7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176724713
(6S)-11-bromo-10-chloro-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852236
[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol
CID 171756327
tert-butyl N-[3-[1-(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)ethyl]-2-pyridinyl]carbamate
CID 171525457

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC[C@H]1CCCN21.
What is the InChIKey of (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?
The InChIKey is DGUBNCGZJXQVIB-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-4-7-3-2-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.72 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176852249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).