(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

C21H30F2N4O2 — CID 131682657

IUPAC(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCc1cncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)n1
InChIInChI=1S/C21H30F2N4O2/c1-16-11-24-12-17(25-16)13-26-14-18(20(15-26)5-9-29-10-6-20)19(28)27-7-2-3-21(22,23)4-8-27/h11-12,18H,2-10,13-15H2,1H3
InChIKeyGJNYVLHDCIKROO-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.66
Rot. Bonds3

About (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (PubChem CID 131682657) has the molecular formula C21H30F2N4O2 and a molecular weight of 408.49 g/mol. Its IUPAC name is (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
PubChem CID131682657
Molecular FormulaC21H30F2N4O2
Molecular Weight408.49 g/mol
Exact Mass408.23
IUPAC Name(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCc1cncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)n1
InChIInChI=1S/C21H30F2N4O2/c1-16-11-24-12-17(25-16)13-26-14-18(20(15-26)5-9-29-10-6-20)19(28)27-7-2-3-21(22,23)4-8-27/h11-12,18H,2-10,13-15H2,1H3
InChIKeyGJNYVLHDCIKROO-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (CID 131682657) is (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is Cc1cncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)n1.
What is the InChIKey of (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The InChIKey is GJNYVLHDCIKROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O2/c1-16-11-24-12-17(25-16)13-26-14-18(20(15-26)5-9-29-10-6-20)19(28)27-7-2-3-21(22,23)4-8-27/h11-12,18H,2-10,13-15H2,1H3.
What are the key properties of (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
(4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone has a molecular weight of 408.49 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoroazepan-1-yl)-[2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 131682657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).