(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

C15H14BrClFN3OS — CID 171756128

IUPAC(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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@@H]1CCCCN21
InChIInChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-7-4-2-3-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyUOMUARVSTGHGGT-ZETCQYMHSA-N
MW418.72 g/mol
LogP4.66
Rot. Bonds1

About (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

(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 (PubChem CID 171756128) has the molecular formula C15H14BrClFN3OS and a molecular weight of 418.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171756128
Molecular FormulaC15H14BrClFN3OS
Molecular Weight418.72 g/mol
Exact Mass416.97
IUPAC Name(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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@@H]1CCCCN21
InChIInChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-7-4-2-3-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyUOMUARVSTGHGGT-ZETCQYMHSA-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 (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 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
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
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 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
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
(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
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
(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
tert-butyl N-[[(12S)-7-bromo-8-chloro-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-pentaen-12-yl]methyl]carbamate
CID 176724900
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@@H]1CCCCN21.
What is the InChIKey of (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?
The InChIKey is UOMUARVSTGHGGT-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14BrClFN3OS/c1-23-15-19-12-8-13(10(17)9(16)11(12)18)22-6-7-4-2-3-5-21(7)14(8)20-15/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 171756128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).