tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C21H29ClFN5O3S — CID 177041617

IUPACtert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CC[C@H](C)Oc2nc(Cl)c(F)c3nc(SC)nc(c23)N1
InChIInChI=1S/C21H29ClFN5O3S/c1-7-12-10-28(20(29)31-21(3,4)5)9-8-11(2)30-18-13-15(14(23)16(22)26-18)25-19(32-6)27-17(13)24-12/h11-12H,7-10H2,1-6H3,(H,24,25,27)/t11-,12?/m0/s1
InChIKeyWMLNGRVQQIJCNX-PXYINDEMSA-N
MW486.01 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 177041617) has the molecular formula C21H29ClFN5O3S and a molecular weight of 486.01 g/mol. Its IUPAC name is tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID177041617
Molecular FormulaC21H29ClFN5O3S
Molecular Weight486.01 g/mol
Exact Mass485.17
IUPAC Nametert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CC[C@H](C)Oc2nc(Cl)c(F)c3nc(SC)nc(c23)N1
InChIInChI=1S/C21H29ClFN5O3S/c1-7-12-10-28(20(29)31-21(3,4)5)9-8-11(2)30-18-13-15(14(23)16(22)26-18)25-19(32-6)27-17(13)24-12/h11-12H,7-10H2,1-6H3,(H,24,25,27)/t11-,12?/m0/s1
InChIKeyWMLNGRVQQIJCNX-PXYINDEMSA-N
XLogP5.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Related Compounds

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 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
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 (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-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 169315237
tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 175612994
tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 170362945
tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate
CID 169255548
tert-butyl (8S)-12-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 170423928
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate
CID 169254929
tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 169255546
tert-butyl 12-chloro-16-[(1-ethoxycarbonylcyclopropyl)methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-6-carboxylate
CID 177041857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 177041617) is tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CC[C@H](C)Oc2nc(Cl)c(F)c3nc(SC)nc(c23)N1.
What is the InChIKey of tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is WMLNGRVQQIJCNX-PXYINDEMSA-N. The full InChI is InChI=1S/C21H29ClFN5O3S/c1-7-12-10-28(20(29)31-21(3,4)5)9-8-11(2)30-18-13-15(14(23)16(22)26-18)25-19(32-6)27-17(13)24-12/h11-12H,7-10H2,1-6H3,(H,24,25,27)/t11-,12?/m0/s1.
What are the key properties of tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 486.01 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 177041617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).