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

C21H32F2N4O2 — CID 155874784

IUPAC(4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCCn1cc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cn1
InChIInChI=1S/C21H32F2N4O2/c1-2-27-14-17(12-24-27)13-25-15-18(20(16-25)6-10-29-11-7-20)19(28)26-8-3-4-21(22,23)5-9-26/h12,14,18H,2-11,13,15-16H2,1H3
InChIKeyLZXDYEYDNUFGLI-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.78
Rot. Bonds4

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

(4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (PubChem CID 155874784) has the molecular formula C21H32F2N4O2 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
PubChem CID155874784
Molecular FormulaC21H32F2N4O2
Molecular Weight410.51 g/mol
Exact Mass410.25
IUPAC Name(4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCCn1cc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cn1
InChIInChI=1S/C21H32F2N4O2/c1-2-27-14-17(12-24-27)13-25-15-18(20(16-25)6-10-29-11-7-20)19(28)26-8-3-4-21(22,23)5-9-26/h12,14,18H,2-11,13,15-16H2,1H3
InChIKeyLZXDYEYDNUFGLI-UHFFFAOYSA-N
XLogP2.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.78
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-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (CID 155874784) is (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is CCn1cc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cn1.
What is the InChIKey of (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The InChIKey is LZXDYEYDNUFGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O2/c1-2-27-14-17(12-24-27)13-25-15-18(20(16-25)6-10-29-11-7-20)19(28)26-8-3-4-21(22,23)5-9-26/h12,14,18H,2-11,13,15-16H2,1H3.
What are the key properties of (4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
(4,4-difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone has a molecular weight of 410.51 g/mol, XLogP of 2.78, 4 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-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 155874784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).