tert-butyl (4R,7R,11R)-11-(aminomethyl)-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

C24H26BrClFN5O4 — CID 164596902

IUPACtert-butyl (4R,7R,11R)-11-(aminomethyl)-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)O[C@H](CN)CN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26BrClFN5O4/c1-11-7-31-15(9-30(11)23(34)36-24(2,3)4)16(10-33)32-8-12(6-28)35-22-21(32)20(31)13-5-14(26)17(25)18(27)19(13)29-22/h5,11-12,15H,6-9,28H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyYXSVLXXAHCSHSI-LALPHHSUSA-N
MW582.86 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl (4R,7R,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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 164596902) has the molecular formula C24H26BrClFN5O4 and a molecular weight of 582.86 g/mol. Its IUPAC name is tert-butyl (4R,7R,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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 CID164596902
Molecular FormulaC24H26BrClFN5O4
Molecular Weight582.86 g/mol
Exact Mass581.08
IUPAC Nametert-butyl (4R,7R,11R)-11-(aminomethyl)-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)O[C@H](CN)CN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26BrClFN5O4/c1-11-7-31-15(9-30(11)23(34)36-24(2,3)4)16(10-33)32-8-12(6-28)35-22-21(32)20(31)13-5-14(26)17(25)18(27)19(13)29-22/h5,11-12,15H,6-9,28H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyYXSVLXXAHCSHSI-LALPHHSUSA-N
XLogP3.86
TPSA101.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7R,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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 164596902) is tert-butyl (4R,7R,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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)O[C@H](CN)CN4C(=C=O)[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7R,11R)-11-(aminomethyl)-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 YXSVLXXAHCSHSI-LALPHHSUSA-N. The full InChI is InChI=1S/C24H26BrClFN5O4/c1-11-7-31-15(9-30(11)23(34)36-24(2,3)4)16(10-33)32-8-12(6-28)35-22-21(32)20(31)13-5-14(26)17(25)18(27)19(13)29-22/h5,11-12,15H,6-9,28H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of tert-butyl (4R,7R,11R)-11-(aminomethyl)-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,11R)-11-(aminomethyl)-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 582.86 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R,11R)-11-(aminomethyl)-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 164596902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).