[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone

C24H31FN4O2 — CID 91919183

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)c1
InChIInChI=1S/C24H31FN4O2/c1-27-16-22(26-17-27)23(30)28-11-9-24(10-12-28)14-21(8-13-31-24)29(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16-17,20-21H,6-15H2,1H3
InChIKeyVAFWRDBHCDXPHI-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.38
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 91919183) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID91919183
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)c1
InChIInChI=1S/C24H31FN4O2/c1-27-16-22(26-17-27)23(30)28-11-9-24(10-12-28)14-21(8-13-31-24)29(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16-17,20-21H,6-15H2,1H3
InChIKeyVAFWRDBHCDXPHI-UHFFFAOYSA-N
XLogP3.38
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone (CID 91919183) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)c1.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is VAFWRDBHCDXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-27-16-22(26-17-27)23(30)28-11-9-24(10-12-28)14-21(8-13-31-24)29(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16-17,20-21H,6-15H2,1H3.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 426.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 91919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).