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

C22H23ClN2O2 — CID 15678697

IUPACN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)CCc4ccccc4)c(c23)C1
InChIInChI=1S/C22H23ClN2O2/c1-25-12-11-16-18(23)8-9-19-22(16)17(14-25)20(27-19)13-24-21(26)10-7-15-5-3-2-4-6-15/h2-6,8-9H,7,10-14H2,1H3,(H,24,26)
InChIKeyPPURFUJBXCHKOW-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.32
Rot. Bonds5

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

N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide (PubChem CID 15678697) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide
PubChem CID15678697
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC NameN-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide
SMILESCN1CCc2c(Cl)ccc3oc(CNC(=O)CCc4ccccc4)c(c23)C1
InChIInChI=1S/C22H23ClN2O2/c1-25-12-11-16-18(23)8-9-19-22(16)17(14-25)20(27-19)13-24-21(26)10-7-15-5-3-2-4-6-15/h2-6,8-9H,7,10-14H2,1H3,(H,24,26)
InChIKeyPPURFUJBXCHKOW-UHFFFAOYSA-N
XLogP4.32
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide (CID 15678697) is N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide is CN1CCc2c(Cl)ccc3oc(CNC(=O)CCc4ccccc4)c(c23)C1.
What is the InChIKey of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide?
The InChIKey is PPURFUJBXCHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-25-12-11-16-18(23)8-9-19-22(16)17(14-25)20(27-19)13-24-21(26)10-7-15-5-3-2-4-6-15/h2-6,8-9H,7,10-14H2,1H3,(H,24,26).
What are the key properties of N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide?
N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide has a molecular weight of 382.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 15678697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).