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

C26H32ClFN4O5 — CID 178163826

IUPAC21-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
SMILESCOC(=O)[C@@]12CCC[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/C26H32ClFN4O5/c1-12-13(2)29-21-17-16(12)18(28)20(27)30-22(17)36-14(3)19-15-9-8-10-26(11-31(19)21,23(33)35-7)32(15)24(34)37-25(4,5)6/h14-15,19H,8-11H2,1-7H3/t14?,15-,19+,26+/m0/s1
InChIKeyDRYHYEFSXUKCPW-UBVZHGIJSA-N
MW535.02 g/mol
LogP4.71
Rot. Bonds1

About 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

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 (PubChem CID 178163826) has the molecular formula C26H32ClFN4O5 and a molecular weight of 535.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-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
PubChem CID178163826
Molecular FormulaC26H32ClFN4O5
Molecular Weight535.02 g/mol
Exact Mass534.20
IUPAC Name21-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
SMILESCOC(=O)[C@@]12CCC[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/C26H32ClFN4O5/c1-12-13(2)29-21-17-16(12)18(28)20(27)30-22(17)36-14(3)19-15-9-8-10-26(11-31(19)21,23(33)35-7)32(15)24(34)37-25(4,5)6/h14-15,19H,8-11H2,1-7H3/t14?,15-,19+,26+/m0/s1
InChIKeyDRYHYEFSXUKCPW-UBVZHGIJSA-N
XLogP4.71
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CCC[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 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?
The InChIKey is DRYHYEFSXUKCPW-UBVZHGIJSA-N. The full InChI is InChI=1S/C26H32ClFN4O5/c1-12-13(2)29-21-17-16(12)18(28)20(27)30-22(17)36-14(3)19-15-9-8-10-26(11-31(19)21,23(33)35-7)32(15)24(34)37-25(4,5)6/h14-15,19H,8-11H2,1-7H3/t14?,15-,19+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 535.02 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).