benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate

C21H21ClN2O3 — CID 15678699

IUPACbenzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)OCc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-20(15)16(12-24)19(27-18)11-23-21(25)26-13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyJWXLJMIPTLIKRO-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.50
Rot. Bonds4

About benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate

benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate (PubChem CID 15678699) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate
PubChem CID15678699
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namebenzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)OCc4ccccc4)c(c23)C1
InChIInChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-20(15)16(12-24)19(27-18)11-23-21(25)26-13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyJWXLJMIPTLIKRO-UHFFFAOYSA-N
XLogP4.50
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate (CID 15678699) is benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate is CN1CCc2c(Cl)ccc3oc(CNC(=O)OCc4ccccc4)c(c23)C1.
What is the InChIKey of benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate?
The InChIKey is JWXLJMIPTLIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-24-10-9-15-17(22)7-8-18-20(15)16(12-24)19(27-18)11-23-21(25)26-13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,23,25).
What are the key properties of benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate?
benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate has a molecular weight of 384.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]carbamate is sourced from PubChem (CID 15678699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).