ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate

C21H21BrN2O3 — CID 88662271

IUPACethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate
SMILESCCOC(=O)NC1CC=C2C=CC3=C2[C@@H]1[C@@H](C(=O)CBr)c1ccccc1N3
InChIInChI=1S/C21H21BrN2O3/c1-2-27-21(26)24-16-10-8-12-7-9-15-18(12)20(16)19(17(25)11-22)13-5-3-4-6-14(13)23-15/h3-9,16,19-20,23H,2,10-11H2,1H3,(H,24,26)/t16?,19-,20-/m1/s1
InChIKeyNEHFTJBROUUVGO-ODFWGIBRSA-N
MW429.31 g/mol
LogP4.04
Rot. Bonds4

About ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate

ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate (PubChem CID 88662271) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate
PubChem CID88662271
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Nameethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate
SMILESCCOC(=O)NC1CC=C2C=CC3=C2[C@@H]1[C@@H](C(=O)CBr)c1ccccc1N3
InChIInChI=1S/C21H21BrN2O3/c1-2-27-21(26)24-16-10-8-12-7-9-15-18(12)20(16)19(17(25)11-22)13-5-3-4-6-14(13)23-15/h3-9,16,19-20,23H,2,10-11H2,1H3,(H,24,26)/t16?,19-,20-/m1/s1
InChIKeyNEHFTJBROUUVGO-ODFWGIBRSA-N
XLogP4.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate?
The IUPAC name of ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate (CID 88662271) is ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate?
The canonical SMILES for ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate is CCOC(=O)NC1CC=C2C=CC3=C2[C@@H]1[C@@H](C(=O)CBr)c1ccccc1N3.
What is the InChIKey of ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate?
The InChIKey is NEHFTJBROUUVGO-ODFWGIBRSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-2-27-21(26)24-16-10-8-12-7-9-15-18(12)20(16)19(17(25)11-22)13-5-3-4-6-14(13)23-15/h3-9,16,19-20,23H,2,10-11H2,1H3,(H,24,26)/t16?,19-,20-/m1/s1.
What are the key properties of ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate?
ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate has a molecular weight of 429.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2R)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,10(17),11,13-hexaen-16-yl]carbamate is sourced from PubChem (CID 88662271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).