N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide

C27H25ClN2O3 — CID 171725244

IUPACN-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CO[C@H]3c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C27H25ClN2O3/c1-16-5-3-4-6-21(16)26(31)29-20-8-9-22(17(2)13-20)27(32)30-12-11-18-15-33-25(18)23-14-19(28)7-10-24(23)30/h3-10,13-14,18,25H,11-12,15H2,1-2H3,(H,29,31)/t18-,25+/m0/s1
InChIKeyXUZTYWPUXCNIEE-AVRWGWEMSA-N
MW460.96 g/mol
LogP5.95
Rot. Bonds3

About N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 171725244) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
PubChem CID171725244
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC NameN-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CO[C@H]3c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C27H25ClN2O3/c1-16-5-3-4-6-21(16)26(31)29-20-8-9-22(17(2)13-20)27(32)30-12-11-18-15-33-25(18)23-14-19(28)7-10-24(23)30/h3-10,13-14,18,25H,11-12,15H2,1-2H3,(H,29,31)/t18-,25+/m0/s1
InChIKeyXUZTYWPUXCNIEE-AVRWGWEMSA-N
XLogP5.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 171725244) is N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CO[C@H]3c3cc(Cl)ccc32)c(C)c1.
What is the InChIKey of N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The InChIKey is XUZTYWPUXCNIEE-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-16-5-3-4-6-21(16)26(31)29-20-8-9-22(17(2)13-20)27(32)30-12-11-18-15-33-25(18)23-14-19(28)7-10-24(23)30/h3-10,13-14,18,25H,11-12,15H2,1-2H3,(H,29,31)/t18-,25+/m0/s1.
What are the key properties of N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 460.96 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 171725244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).