tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate

C20H20Cl2FN5O3 — CID 167196559

IUPACtert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
SMILESCC(C)(C)OC(=O)C12C[C@H]3CN4c5nc(Cl)nc6c(F)c(Cl)nc(c56)OC[C@@H]4[C@@H](C1)N32
InChIInChI=1S/C20H20Cl2FN5O3/c1-19(2,3)31-17(29)20-4-8-6-27-10(9(5-20)28(8)20)7-30-16-11-13(12(23)14(21)25-16)24-18(22)26-15(11)27/h8-10H,4-7H2,1-3H3/t8-,9+,10+,20?/m0/s1
InChIKeyWZCLWHCYADVPHF-GBXNUJHISA-N
MW468.32 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate

tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate (PubChem CID 167196559) has the molecular formula C20H20Cl2FN5O3 and a molecular weight of 468.32 g/mol. Its IUPAC name is tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
PubChem CID167196559
Molecular FormulaC20H20Cl2FN5O3
Molecular Weight468.32 g/mol
Exact Mass467.09
IUPAC Nametert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
SMILESCC(C)(C)OC(=O)C12C[C@H]3CN4c5nc(Cl)nc6c(F)c(Cl)nc(c56)OC[C@@H]4[C@@H](C1)N32
InChIInChI=1S/C20H20Cl2FN5O3/c1-19(2,3)31-17(29)20-4-8-6-27-10(9(5-20)28(8)20)7-30-16-11-13(12(23)14(21)25-16)24-18(22)26-15(11)27/h8-10H,4-7H2,1-3H3/t8-,9+,10+,20?/m0/s1
InChIKeyWZCLWHCYADVPHF-GBXNUJHISA-N
XLogP2.98
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
CID 167196560
tert-butyl (8S,9S)-18-chloro-15-fluoro-14-methyl-11-oxa-2,5,17,19-tetrazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-6-carboxylate
CID 167196692
tert-butyl (4R,7S,8R)-14-chloro-18-[3-(dimethylamino)-3-methylazetidin-1-yl]-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 176377828
20-O-tert-butyl 4-O-methyl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
CID 178163543
20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
CID 178163751
21-O-tert-butyl 4-O-methyl (4R,8S,9S)-14-chloro-15-fluoro-10,17,18-trimethyl-11-oxa-2,13,19,21-tetrazapentacyclo[10.7.1.14,8.02,9.016,20]henicosa-1(19),12,14,16(20),17-pentaene-4,21-dicarboxylate
CID 178163826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?
The IUPAC name of tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate (CID 167196559) is tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate.
What is the SMILES notation for tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?
The canonical SMILES for tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate is CC(C)(C)OC(=O)C12C[C@H]3CN4c5nc(Cl)nc6c(F)c(Cl)nc(c56)OC[C@@H]4[C@@H](C1)N32.
What is the InChIKey of tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?
The InChIKey is WZCLWHCYADVPHF-GBXNUJHISA-N. The full InChI is InChI=1S/C20H20Cl2FN5O3/c1-19(2,3)31-17(29)20-4-8-6-27-10(9(5-20)28(8)20)7-30-16-11-13(12(23)14(21)25-16)24-18(22)26-15(11)27/h8-10H,4-7H2,1-3H3/t8-,9+,10+,20?/m0/s1.
What are the key properties of tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?
tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate has a molecular weight of 468.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,8R,9S)-14,18-dichloro-15-fluoro-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate is sourced from PubChem (CID 167196559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).