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

C23H29ClFN5O4S — CID 169315006

IUPACtert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O4S/c1-5-35(32,33)21-27-18-16-13(26-19(24)17(18)25)7-6-8-14-15-10-9-12(11-29(14)20(16)28-21)30(15)22(31)34-23(2,3)4/h12,14-15H,5-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyVFVQNJDZUCIEPX-SNPRPXQTSA-N
MW526.03 g/mol
LogP3.90
Rot. Bonds2

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

tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate (PubChem CID 169315006) has the molecular formula C23H29ClFN5O4S and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
PubChem CID169315006
Molecular FormulaC23H29ClFN5O4S
Molecular Weight526.03 g/mol
Exact Mass525.16
IUPAC Nametert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O4S/c1-5-35(32,33)21-27-18-16-13(26-19(24)17(18)25)7-6-8-14-15-10-9-12(11-29(14)20(16)28-21)30(15)22(31)34-23(2,3)4/h12,14-15H,5-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyVFVQNJDZUCIEPX-SNPRPXQTSA-N
XLogP3.90
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.90
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-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate (CID 169315006) is tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate is CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC[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-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The InChIKey is VFVQNJDZUCIEPX-SNPRPXQTSA-N. The full InChI is InChI=1S/C23H29ClFN5O4S/c1-5-35(32,33)21-27-18-16-13(26-19(24)17(18)25)7-6-8-14-15-10-9-12(11-29(14)20(16)28-21)30(15)22(31)34-23(2,3)4/h12,14-15H,5-11H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 3.90, 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-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate is sourced from PubChem (CID 169315006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).