[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone

C25H31FN4O2 — CID 91919170

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)cn1
InChIInChI=1S/C25H31FN4O2/c1-18-15-28-23(16-27-18)24(31)29-11-9-25(10-12-29)14-22(8-13-32-25)30(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,15-16,21-22H,6-14,17H2,1H3
InChIKeyHJHIJBDGIULACJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.74
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 91919170) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID91919170
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)cn1
InChIInChI=1S/C25H31FN4O2/c1-18-15-28-23(16-27-18)24(31)29-11-9-25(10-12-29)14-22(8-13-32-25)30(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,15-16,21-22H,6-14,17H2,1H3
InChIKeyHJHIJBDGIULACJ-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.74
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]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone (CID 91919170) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC3(CC2)CC(N(Cc2ccc(F)cc2)C2CC2)CCO3)cn1.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is HJHIJBDGIULACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-18-15-28-23(16-27-18)24(31)29-11-9-25(10-12-29)14-22(8-13-32-25)30(21-6-7-21)17-19-2-4-20(26)5-3-19/h2-5,15-16,21-22H,6-14,17H2,1H3.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 438.55 g/mol, XLogP of 3.74, 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]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 91919170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).