2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C23H28N2O3 — CID 156825672

IUPAC2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC1(c2ccc(C34CCN(C(=O)C5CC6(COC(=O)N6)C5)CC3C4)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-21(6-7-21)16-2-4-17(5-3-16)23-8-9-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h2-5,15,18H,6-14H2,1H3,(H,24,27)
InChIKeySPLKUAIQKOLIFW-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.12
Rot. Bonds3

About 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825672) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825672
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCC1(c2ccc(C34CCN(C(=O)C5CC6(COC(=O)N6)C5)CC3C4)cc2)CC1
InChIInChI=1S/C23H28N2O3/c1-21(6-7-21)16-2-4-17(5-3-16)23-8-9-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h2-5,15,18H,6-14H2,1H3,(H,24,27)
InChIKeySPLKUAIQKOLIFW-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156825672) is 2-[6-[4-(1-methylcyclopropyl)phenyl]-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-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is CC1(c2ccc(C34CCN(C(=O)C5CC6(COC(=O)N6)C5)CC3C4)cc2)CC1.
What is the InChIKey of 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is SPLKUAIQKOLIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-21(6-7-21)16-2-4-17(5-3-16)23-8-9-25(13-18(23)12-23)19(26)15-10-22(11-15)14-28-20(27)24-22/h2-5,15,18H,6-14H2,1H3,(H,24,27).
What are the key properties of 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 380.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-methylcyclopropyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).