2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H23ClN2O3 — CID 159089713

IUPAC2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-12-2-3-14(6-16(12)21)20-4-5-23(10-15(20)9-20)17(24)13-7-19(8-13)11-26-18(25)22-19/h2-3,6,13,15H,4-5,7-11H2,1H3,(H,22,25)
InChIKeyKBXAZHQFZMWLIH-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.03
Rot. Bonds2

About 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 159089713) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID159089713
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-12-2-3-14(6-16(12)21)20-4-5-23(10-15(20)9-20)17(24)13-7-19(8-13)11-26-18(25)22-19/h2-3,6,13,15H,4-5,7-11H2,1H3,(H,22,25)
InChIKeyKBXAZHQFZMWLIH-UHFFFAOYSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-7-oxa-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]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 159089713) is 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-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]-7-oxa-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]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1ccc(C23CCN(C(=O)C4CC5(COC(=O)N5)C4)CC2C3)cc1Cl.
What is the InChIKey of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is KBXAZHQFZMWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-12-2-3-14(6-16(12)21)20-4-5-23(10-15(20)9-20)17(24)13-7-19(8-13)11-26-18(25)22-19/h2-3,6,13,15H,4-5,7-11H2,1H3,(H,22,25).
What are the key properties of 2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[6-(3-chloro-4-methylphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 374.87 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 159089713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).