methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

C20H21ClN2O2 — CID 143892553

IUPACmethyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCOC(=O)Nc1cc2c3c(c1)C(c1ccc(Cl)cc1)CCN3CCC2
InChIInChI=1S/C20H21ClN2O2/c1-25-20(24)22-16-11-14-3-2-9-23-10-8-17(18(12-16)19(14)23)13-4-6-15(21)7-5-13/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24)
InChIKeyHVGSTGBTDSHSRF-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.81
Rot. Bonds2

About methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (PubChem CID 143892553) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
PubChem CID143892553
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Namemethyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCOC(=O)Nc1cc2c3c(c1)C(c1ccc(Cl)cc1)CCN3CCC2
InChIInChI=1S/C20H21ClN2O2/c1-25-20(24)22-16-11-14-3-2-9-23-10-8-17(18(12-16)19(14)23)13-4-6-15(21)7-5-13/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24)
InChIKeyHVGSTGBTDSHSRF-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The IUPAC name of methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (CID 143892553) is methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.
What is the SMILES notation for methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The canonical SMILES for methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is COC(=O)Nc1cc2c3c(c1)C(c1ccc(Cl)cc1)CCN3CCC2.
What is the InChIKey of methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The InChIKey is HVGSTGBTDSHSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-25-20(24)22-16-11-14-3-2-9-23-10-8-17(18(12-16)19(14)23)13-4-6-15(21)7-5-13/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,22,24).
What are the key properties of methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate has a molecular weight of 356.85 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is sourced from PubChem (CID 143892553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).