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

C25H30ClFN4O5 — CID 178163543

IUPAC20-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
SMILESCOC(=O)[C@@]12CC[C@@H]([C@H]3C(C)Oc4nc(Cl)c(F)c5c(C)c(C)nc(c45)N3C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN4O5/c1-11-12(2)28-20-16-15(11)17(27)19(26)29-21(16)35-13(3)18-14-8-9-25(10-30(18)20,22(32)34-7)31(14)23(33)36-24(4,5)6/h13-14,18H,8-10H2,1-7H3/t13?,14-,18+,25+/m0/s1
InChIKeyNSCOTCQEOFLCJX-LHONFYNDSA-N
MW520.99 g/mol
LogP4.32
Rot. Bonds1

About 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

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 (PubChem CID 178163543) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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
PubChem CID178163543
Molecular FormulaC25H30ClFN4O5
Molecular Weight520.99 g/mol
Exact Mass520.19
IUPAC Name20-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
SMILESCOC(=O)[C@@]12CC[C@@H]([C@H]3C(C)Oc4nc(Cl)c(F)c5c(C)c(C)nc(c45)N3C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN4O5/c1-11-12(2)28-20-16-15(11)17(27)19(26)29-21(16)35-13(3)18-14-8-9-25(10-30(18)20,22(32)34-7)31(14)23(33)36-24(4,5)6/h13-14,18H,8-10H2,1-7H3/t13?,14-,18+,25+/m0/s1
InChIKeyNSCOTCQEOFLCJX-LHONFYNDSA-N
XLogP4.32
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CC[C@@H]([C@H]3C(C)Oc4nc(Cl)c(F)c5c(C)c(C)nc(c45)N3C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NSCOTCQEOFLCJX-LHONFYNDSA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-11-12(2)28-20-16-15(11)17(27)19(26)29-21(16)35-13(3)18-14-8-9-25(10-30(18)20,22(32)34-7)31(14)23(33)36-24(4,5)6/h13-14,18H,8-10H2,1-7H3/t13?,14-,18+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 520.99 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178163543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).