tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

C23H23BrClFN4O4 — CID 164596905

IUPACtert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(Br)c(Cl)cc35)OCCN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H23BrClFN4O4/c1-11-8-30-14(9-29(11)22(32)34-23(2,3)4)15(10-31)28-5-6-33-21-20(28)19(30)12-7-13(25)16(24)17(26)18(12)27-21/h7,11,14H,5-6,8-9H2,1-4H3/t11-,14-/m1/s1
InChIKeyBAPKBJTZHKWFMN-BXUZGUMPSA-N
MW553.82 g/mol
LogP4.53
Rot. Bonds

About tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (PubChem CID 164596905) has the molecular formula C23H23BrClFN4O4 and a molecular weight of 553.82 g/mol. Its IUPAC name is tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
PubChem CID164596905
Molecular FormulaC23H23BrClFN4O4
Molecular Weight553.82 g/mol
Exact Mass552.06
IUPAC Nametert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
SMILESC[C@@H]1CN2c3c4c(nc5c(F)c(Br)c(Cl)cc35)OCCN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H23BrClFN4O4/c1-11-8-30-14(9-29(11)22(32)34-23(2,3)4)15(10-31)28-5-6-33-21-20(28)19(30)12-7-13(25)16(24)17(26)18(12)27-21/h7,11,14H,5-6,8-9H2,1-4H3/t11-,14-/m1/s1
InChIKeyBAPKBJTZHKWFMN-BXUZGUMPSA-N
XLogP4.53
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (CID 164596905) is tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is C[C@@H]1CN2c3c4c(nc5c(F)c(Br)c(Cl)cc35)OCCN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The InChIKey is BAPKBJTZHKWFMN-BXUZGUMPSA-N. The full InChI is InChI=1S/C23H23BrClFN4O4/c1-11-8-30-14(9-29(11)22(32)34-23(2,3)4)15(10-31)28-5-6-33-21-20(28)19(30)12-7-13(25)16(24)17(26)18(12)27-21/h7,11,14H,5-6,8-9H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate has a molecular weight of 553.82 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is sourced from PubChem (CID 164596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).