2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

C21H25ClN2O2 — CID 158169346

IUPAC2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CCN(C(=O)C4CC5(CCC(=O)N5)C4)CC2C3)cc1Cl
InChIInChI=1S/C21H25ClN2O2/c1-13-2-3-15(8-17(13)22)21-6-7-24(12-16(21)11-21)19(26)14-9-20(10-14)5-4-18(25)23-20/h2-3,8,14,16H,4-7,9-12H2,1H3,(H,23,25)
InChIKeyFXGJAUJCSARDNH-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.20
Rot. Bonds2

About 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (PubChem CID 158169346) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
PubChem CID158169346
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CCN(C(=O)C4CC5(CCC(=O)N5)C4)CC2C3)cc1Cl
InChIInChI=1S/C21H25ClN2O2/c1-13-2-3-15(8-17(13)22)21-6-7-24(12-16(21)11-21)19(26)14-9-20(10-14)5-4-18(25)23-20/h2-3,8,14,16H,4-7,9-12H2,1H3,(H,23,25)
InChIKeyFXGJAUJCSARDNH-UHFFFAOYSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (CID 158169346) is 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is Cc1ccc(C23CCN(C(=O)C4CC5(CCC(=O)N5)C4)CC2C3)cc1Cl.
What is the InChIKey of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The InChIKey is FXGJAUJCSARDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-13-2-3-15(8-17(13)22)21-6-7-24(12-16(21)11-21)19(26)14-9-20(10-14)5-4-18(25)23-20/h2-3,8,14,16H,4-7,9-12H2,1H3,(H,23,25).
What are the key properties of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one has a molecular weight of 372.90 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 158169346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).