(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid

C21H27FN4O5 — CID 154913134

IUPAC(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
SMILESCOc1cc(C(=O)N2CCOC3(CCN(Cc4ncc[nH]4)CC3)C2)ccc1F.O=CO
InChIInChI=1S/C20H25FN4O3.CH2O2/c1-27-17-12-15(2-3-16(17)21)19(26)25-10-11-28-20(14-25)4-8-24(9-5-20)13-18-22-6-7-23-18;2-1-3/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3,(H,22,23);1H,(H,2,3)
InChIKeyOKBVRKLNADDHTH-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.77
Rot. Bonds4

About (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid

(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid (PubChem CID 154913134) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid.

Molecular Properties

Compound Name(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
PubChem CID154913134
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
SMILESCOc1cc(C(=O)N2CCOC3(CCN(Cc4ncc[nH]4)CC3)C2)ccc1F.O=CO
InChIInChI=1S/C20H25FN4O3.CH2O2/c1-27-17-12-15(2-3-16(17)21)19(26)25-10-11-28-20(14-25)4-8-24(9-5-20)13-18-22-6-7-23-18;2-1-3/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3,(H,22,23);1H,(H,2,3)
InChIKeyOKBVRKLNADDHTH-UHFFFAOYSA-N
XLogP1.77
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154914106
formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
CID 154915813
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
[9-[(4-fluoro-3-prop-1-enylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 123840563
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240
[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 155878851
[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-(4-methoxy-3-pyridin-2-ylphenyl)methanone
CID 99823635
[4-(1H-imidazol-2-ylmethyl)-2-methylmorpholin-2-yl]-morpholin-4-ylmethanone
CID 110268350
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
(3-fluoro-4-pyridinyl)-[9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131897861

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid?
The IUPAC name of (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid (CID 154913134) is (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid.
What is the SMILES notation for (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid?
The canonical SMILES for (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid is COc1cc(C(=O)N2CCOC3(CCN(Cc4ncc[nH]4)CC3)C2)ccc1F.O=CO.
What is the InChIKey of (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid?
The InChIKey is OKBVRKLNADDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3.CH2O2/c1-27-17-12-15(2-3-16(17)21)19(26)25-10-11-28-20(14-25)4-8-24(9-5-20)13-18-22-6-7-23-18;2-1-3/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3,(H,22,23);1H,(H,2,3).
What are the key properties of (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid?
(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid has a molecular weight of 434.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid is sourced from PubChem (CID 154913134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).