tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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

C21H27ClFN5O3S — CID 170594287

IUPACtert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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
SMILESCCC1[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(SC)nc(c34)N2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClFN5O3S/c1-7-11-15-10(2)30-18-12-14(13(23)16(22)25-18)24-19(32-6)26-17(12)28(15)9-8-27(11)20(29)31-21(3,4)5/h10-11,15H,7-9H2,1-6H3/t10-,11?,15+/m0/s1
InChIKeyNEEBHTGYNSWFFR-ZYTVVRLJSA-N
MW484.00 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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

tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 (PubChem CID 170594287) has the molecular formula C21H27ClFN5O3S and a molecular weight of 484.00 g/mol. Its IUPAC name is tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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.

Molecular Properties

Compound Nametert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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
PubChem CID170594287
Molecular FormulaC21H27ClFN5O3S
Molecular Weight484.00 g/mol
Exact Mass483.15
IUPAC Nametert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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
SMILESCCC1[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(SC)nc(c34)N2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27ClFN5O3S/c1-7-11-15-10(2)30-18-12-14(13(23)16(22)25-18)24-19(32-6)26-17(12)28(15)9-8-27(11)20(29)31-21(3,4)5/h10-11,15H,7-9H2,1-6H3/t10-,11?,15+/m0/s1
InChIKeyNEEBHTGYNSWFFR-ZYTVVRLJSA-N
XLogP4.52
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 with MolForge

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Related Compounds

tert-butyl (7R)-12-chloro-11-fluoro-15-(4-methoxy-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839774
tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839883
Tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069127
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167274683
tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167274684
tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]methoxy]-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 167275274
tert-butyl (4S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167276024
Tert-butyl 13-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 167294939
Tert-butyl 13,17-dichloro-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 167294940
7-Chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 169184888

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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?
The IUPAC name of tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 170594287) is tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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.
What is the SMILES notation for tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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?
The canonical SMILES for tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 is CCC1[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(SC)nc(c34)N2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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?
The InChIKey is NEEBHTGYNSWFFR-ZYTVVRLJSA-N. The full InChI is InChI=1S/C21H27ClFN5O3S/c1-7-11-15-10(2)30-18-12-14(13(23)16(22)25-18)24-19(32-6)26-17(12)28(15)9-8-27(11)20(29)31-21(3,4)5/h10-11,15H,7-9H2,1-6H3/t10-,11?,15+/m0/s1.
What are the key properties of tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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?
tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 has a molecular weight of 484.00 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 is sourced from PubChem (CID 170594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).