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

C19H20N2O2 — CID 57098938

IUPACethyl N-[(1R,16S)-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@@H]1C23
InChIInChI=1S/C19H20N2O2/c1-2-23-19(22)21-16-9-7-12-8-10-17-18(12)14(16)11-13-5-3-4-6-15(13)20-17/h3-8,10,14,16,18H,2,9,11H2,1H3,(H,21,22)/t14-,16-,18?/m0/s1
InChIKeyNNLSTLSRWIQDRB-CCLCZBONSA-N
MW308.38 g/mol
LogP3.56
Rot. Bonds2

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

ethyl N-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate (PubChem CID 57098938) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl N-[(1R,16S)-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-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate
PubChem CID57098938
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl N-[(1R,16S)-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@@H]1C23
InChIInChI=1S/C19H20N2O2/c1-2-23-19(22)21-16-9-7-12-8-10-17-18(12)14(16)11-13-5-3-4-6-15(13)20-17/h3-8,10,14,16,18H,2,9,11H2,1H3,(H,21,22)/t14-,16-,18?/m0/s1
InChIKeyNNLSTLSRWIQDRB-CCLCZBONSA-N
XLogP3.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(1R,16S)-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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,16S)-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-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate (CID 57098938) is ethyl N-[(1R,16S)-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-[(1R,16S)-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-[(1R,16S)-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@@H]1C23.
What is the InChIKey of ethyl N-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
The InChIKey is NNLSTLSRWIQDRB-CCLCZBONSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-23-19(22)21-16-9-7-12-8-10-17-18(12)14(16)11-13-5-3-4-6-15(13)20-17/h3-8,10,14,16,18H,2,9,11H2,1H3,(H,21,22)/t14-,16-,18?/m0/s1.
What are the key properties of ethyl N-[(1R,16S)-9-azatetracyclo[8.6.1.03,8.013,17]heptadeca-3,5,7,9,11,13-hexaen-16-yl]carbamate?
ethyl N-[(1R,16S)-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 308.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,16S)-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 57098938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).