[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C24H30FN3O3 — CID 91919173

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H30FN3O3/c1-17-22(30-16-26-17)23(29)27-11-9-24(10-12-27)14-21(8-13-31-24)28(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16,20-21H,6-15H2,1H3
InChIKeyDGLUFEFGTGMNGB-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.94
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 91919173) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID91919173
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H30FN3O3/c1-17-22(30-16-26-17)23(29)27-11-9-24(10-12-27)14-21(8-13-31-24)28(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16,20-21H,6-15H2,1H3
InChIKeyDGLUFEFGTGMNGB-UHFFFAOYSA-N
XLogP3.94
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.94
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]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 91919173) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is DGLUFEFGTGMNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-17-22(30-16-26-17)23(29)27-11-9-24(10-12-27)14-21(8-13-31-24)28(20-6-7-20)15-18-2-4-19(25)5-3-18/h2-5,16,20-21H,6-15H2,1H3.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 427.52 g/mol, XLogP of 3.94, 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]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 91919173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).