(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

C23H33F2N3O3 — CID 131682705

IUPAC(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCOc1ncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cc1C
InChIInChI=1S/C23H33F2N3O3/c1-17-12-18(13-26-20(17)30-2)14-27-15-19(22(16-27)6-10-31-11-7-22)21(29)28-8-3-4-23(24,25)5-9-28/h12-13,19H,3-11,14-16H2,1-2H3
InChIKeySOJYSVPNEWVRGV-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.28
Rot. Bonds4

About (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (PubChem CID 131682705) has the molecular formula C23H33F2N3O3 and a molecular weight of 437.53 g/mol. Its IUPAC name is (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
PubChem CID131682705
Molecular FormulaC23H33F2N3O3
Molecular Weight437.53 g/mol
Exact Mass437.25
IUPAC Name(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESCOc1ncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cc1C
InChIInChI=1S/C23H33F2N3O3/c1-17-12-18(13-26-20(17)30-2)14-27-15-19(22(16-27)6-10-31-11-7-22)21(29)28-8-3-4-23(24,25)5-9-28/h12-13,19H,3-11,14-16H2,1-2H3
InChIKeySOJYSVPNEWVRGV-UHFFFAOYSA-N
XLogP3.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone with MolForge

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Related Compounds

[(4S)-2-[(4-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 97451928
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651785
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
[(4R)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 97375381
[2-(furan-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651911
morpholin-4-yl-[(4R)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 97375379
[2-(3-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131654519
1-[9-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxamide
CID 155874993
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
[(4R)-2-(furan-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 97375369
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841370
(4R)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375260

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (CID 131682705) is (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is COc1ncc(CN2CC(C(=O)N3CCCC(F)(F)CC3)C3(CCOCC3)C2)cc1C.
What is the InChIKey of (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The InChIKey is SOJYSVPNEWVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N3O3/c1-17-12-18(13-26-20(17)30-2)14-27-15-19(22(16-27)6-10-31-11-7-22)21(29)28-8-3-4-23(24,25)5-9-28/h12-13,19H,3-11,14-16H2,1-2H3.
What are the key properties of (4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
(4,4-difluoroazepan-1-yl)-[2-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone has a molecular weight of 437.53 g/mol, XLogP of 3.28, 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-[(6-methoxy-5-methyl-3-pyridinyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 131682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).