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

C21H21BrN2O3 — CID 57323105

IUPACethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC=C2C=CC3=Nc4ccccc4C(C(=O)CBr)[C@@H]1C23
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/h3-9,16,18-20H,2,10-11H2,1H3,(H,24,26)/t16-,18?,19?,20-/m0/s1
InChIKeyPYKKMOMTPNRYDK-ACAXCVFMSA-N
MW429.31 g/mol
LogP4.07
Rot. Bonds4

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

ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate (PubChem CID 57323105) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate
PubChem CID57323105
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Nameethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC=C2C=CC3=Nc4ccccc4C(C(=O)CBr)[C@@H]1C23
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/h3-9,16,18-20H,2,10-11H2,1H3,(H,24,26)/t16-,18?,19?,20-/m0/s1
InChIKeyPYKKMOMTPNRYDK-ACAXCVFMSA-N
XLogP4.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl N-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate
CID 57098938
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
ethyl N-[(1R,16S)-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 88662272

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
The IUPAC name of ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate (CID 57323105) is ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate.
What is the SMILES notation for ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
The canonical SMILES for ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate is CCOC(=O)N[C@H]1CC=C2C=CC3=Nc4ccccc4C(C(=O)CBr)[C@@H]1C23.
What is the InChIKey of ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
The InChIKey is PYKKMOMTPNRYDK-ACAXCVFMSA-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/h3-9,16,18-20H,2,10-11H2,1H3,(H,24,26)/t16-,18?,19?,20-/m0/s1.
What are the key properties of ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate has a molecular weight of 429.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,16S)-2-(2-bromoacetyl)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate is sourced from PubChem (CID 57323105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).