ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate

C28H29BrFN3O3 — CID 142591360

IUPACethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCBr)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C
InChIInChI=1S/C28H29BrFN3O3/c1-4-36-28(34)27-20(10-7-13-29)21-11-12-22(30)25-24-17(2)31-32(3)23(24)16-35-15-19-9-6-5-8-18(19)14-33(27)26(21)25/h5-6,8-9,11-12H,4,7,10,13-16H2,1-3H3
InChIKeyVCVMEYDGARXPCQ-UHFFFAOYSA-N
MW554.46 g/mol
LogP6.07
Rot. Bonds5

About ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate

ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate (PubChem CID 142591360) has the molecular formula C28H29BrFN3O3 and a molecular weight of 554.46 g/mol. Its IUPAC name is ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
PubChem CID142591360
Molecular FormulaC28H29BrFN3O3
Molecular Weight554.46 g/mol
Exact Mass553.14
IUPAC Nameethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCBr)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C
InChIInChI=1S/C28H29BrFN3O3/c1-4-36-28(34)27-20(10-7-13-29)21-11-12-22(30)25-24-17(2)31-32(3)23(24)16-35-15-19-9-6-5-8-18(19)14-33(27)26(21)25/h5-6,8-9,11-12H,4,7,10,13-16H2,1-3H3
InChIKeyVCVMEYDGARXPCQ-UHFFFAOYSA-N
XLogP6.07
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-23-fluoro-5-methyl-19-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591370
ethyl 23-chloro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
CID 142591435
3-ethyl-23-fluoro-19-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591429
3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591409
N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 160788648
ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol
CID 167149206
3-ethyl-19-fluoro-5-methyl-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 142591479
ethyl 7-[1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-prop-2-enylindole-2-carboxylate;ethyl 3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylate
CID 159141823
N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
CID 162033016
ethyl 15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-19-fluoro-3-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 167149236
N-ethylethanamine;15-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-3,5-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 160860535
ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 166724711

Frequently Asked Questions

What is the IUPAC name of ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The IUPAC name of ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate (CID 142591360) is ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The canonical SMILES for ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate is CCOC(=O)c1c(CCCBr)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C.
What is the InChIKey of ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The InChIKey is VCVMEYDGARXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN3O3/c1-4-36-28(34)27-20(10-7-13-29)21-11-12-22(30)25-24-17(2)31-32(3)23(24)16-35-15-19-9-6-5-8-18(19)14-33(27)26(21)25/h5-6,8-9,11-12H,4,7,10,13-16H2,1-3H3.
What are the key properties of ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate has a molecular weight of 554.46 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-(3-bromopropyl)-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate is sourced from PubChem (CID 142591360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).