tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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

C22H27ClFN5O3S — CID 169315289

IUPACtert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)O[C@@H](C)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-6-33-20-25-15-13-18(27-20)28-9-11-7-8-12(29(11)21(30)32-22(3,4)5)16(28)10(2)31-19(13)26-17(23)14(15)24/h10-12,16H,6-9H2,1-5H3/t10-,11+,12-,16+/m0/s1
InChIKeyLTNDJKJWNVMWAG-MEQWQQMJSA-N
MW496.01 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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

tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 (PubChem CID 169315289) has the molecular formula C22H27ClFN5O3S and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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
PubChem CID169315289
Molecular FormulaC22H27ClFN5O3S
Molecular Weight496.01 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)O[C@@H](C)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-6-33-20-25-15-13-18(27-20)28-9-11-7-8-12(29(11)21(30)32-22(3,4)5)16(28)10(2)31-19(13)26-17(23)14(15)24/h10-12,16H,6-9H2,1-5H3/t10-,11+,12-,16+/m0/s1
InChIKeyLTNDJKJWNVMWAG-MEQWQQMJSA-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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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?
The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 169315289) is tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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.
What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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?
The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 is CCSc1nc2c3c(nc(Cl)c(F)c3n1)O[C@@H](C)[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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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?
The InChIKey is LTNDJKJWNVMWAG-MEQWQQMJSA-N. The full InChI is InChI=1S/C22H27ClFN5O3S/c1-6-33-20-25-15-13-18(27-20)28-9-11-7-8-12(29(11)21(30)32-22(3,4)5)16(28)10(2)31-19(13)26-17(23)14(15)24/h10-12,16H,6-9H2,1-5H3/t10-,11+,12-,16+/m0/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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?
tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 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,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 is sourced from PubChem (CID 169315289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).