tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

C22H27ClFN5O3S — CID 169315125

IUPACtert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)OCC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-5-33-20-25-16-14-18(27-20)28-10-11-6-7-13(29(11)21(30)32-22(2,3)4)12(28)8-9-31-19(14)26-17(23)15(16)24/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyDYBLDXXHXDYOES-AGIUHOORSA-N
MW496.01 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (PubChem CID 169315125) has the molecular formula C22H27ClFN5O3S and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
PubChem CID169315125
Molecular FormulaC22H27ClFN5O3S
Molecular Weight496.01 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)OCC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-5-33-20-25-16-14-18(27-20)28-10-11-6-7-13(29(11)21(30)32-22(2,3)4)12(28)8-9-31-19(14)26-17(23)15(16)24/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyDYBLDXXHXDYOES-AGIUHOORSA-N
XLogP4.67
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate with MolForge

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Related Compounds

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 (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
tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
CID 169314935
tert-butyl (4R,7S,8S)-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 169315000
tert-butyl (4R,7S,8S,9S)-13-chloro-9-(difluoromethyl)-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 169315057
tert-butyl (4R,7S,8R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
CID 169315172

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (CID 169315125) is tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)OCC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The InChIKey is DYBLDXXHXDYOES-AGIUHOORSA-N. The full InChI is InChI=1S/C22H27ClFN5O3S/c1-5-33-20-25-16-14-18(27-20)28-10-11-6-7-13(29(11)21(30)32-22(2,3)4)12(28)8-9-31-19(14)26-17(23)15(16)24/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfanyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is sourced from PubChem (CID 169315125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).