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

C19H21BrClF3N4O3S — CID 176724900

IUPACtert-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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@H](CNC(=O)OC(C)(C)C)N2CC(F)F
InChIInChI=1S/C19H21BrClF3N4O3S/c1-19(2,3)31-18(29)25-5-8-7-30-15-10-14(13(24)11(20)12(15)21)26-17(32-4)27-16(10)28(8)6-9(22)23/h8-9H,5-7H2,1-4H3,(H,25,29)/t8-/m0/s1
InChIKeyHHROQEINKHIPCQ-QMMMGPOBSA-N
MW557.82 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 176724900) has the molecular formula C19H21BrClF3N4O3S and a molecular weight of 557.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176724900
Molecular FormulaC19H21BrClF3N4O3S
Molecular Weight557.82 g/mol
Exact Mass556.02
IUPAC Nametert-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
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@H](CNC(=O)OC(C)(C)C)N2CC(F)F
InChIInChI=1S/C19H21BrClF3N4O3S/c1-19(2,3)31-18(29)25-5-8-7-30-15-10-14(13(24)11(20)12(15)21)26-17(32-4)27-16(10)28(8)6-9(22)23/h8-9H,5-7H2,1-4H3,(H,25,29)/t8-/m0/s1
InChIKeyHHROQEINKHIPCQ-QMMMGPOBSA-N
XLogP5.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
CID 171756046
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
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
tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71648579
tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfonyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
CID 171756097
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756292
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
(12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-12-ethenyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 169182013
tert-butyl N-[3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
CID 171756897
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OC[C@H](CNC(=O)OC(C)(C)C)N2CC(F)F.
What is the InChIKey of 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?
The InChIKey is HHROQEINKHIPCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H21BrClF3N4O3S/c1-19(2,3)31-18(29)25-5-8-7-30-15-10-14(13(24)11(20)12(15)21)26-17(32-4)27-16(10)28(8)6-9(22)23/h8-9H,5-7H2,1-4H3,(H,25,29)/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.82 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176724900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).