3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid

C21H30FN3O4 — CID 155937894

IUPAC3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](CNC(=O)c3ccncc3F)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H28FN3O2.CH2O2/c1-13(2)5-8-24-11-16-15(18-3-6-20(16,12-24)26-18)9-23-19(25)14-4-7-22-10-17(14)21;2-1-3/h4,7,10,13,15-16,18H,3,5-6,8-9,11-12H2,1-2H3,(H,23,25);1H,(H,2,3)/t15-,16+,18+,20+;/m0./s1
InChIKeyGDJZFTLEOKOMRH-RTLZATOESA-N
MW407.49 g/mol
LogP2.18
Rot. Bonds6

About 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid

3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid (PubChem CID 155937894) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid.

Molecular Properties

Compound Name3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid
PubChem CID155937894
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Name3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](CNC(=O)c3ccncc3F)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H28FN3O2.CH2O2/c1-13(2)5-8-24-11-16-15(18-3-6-20(16,12-24)26-18)9-23-19(25)14-4-7-22-10-17(14)21;2-1-3/h4,7,10,13,15-16,18H,3,5-6,8-9,11-12H2,1-2H3,(H,23,25);1H,(H,2,3)/t15-,16+,18+,20+;/m0./s1
InChIKeyGDJZFTLEOKOMRH-RTLZATOESA-N
XLogP2.18
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid with MolForge

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Related Compounds

formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160
N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide
CID 155493135
formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
CID 155939331
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
2-ethyl-N-[[(1S,5S,6R,7R)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155501317
4-methyl-N-[[(1S,5S,6R,7R)-3-(6-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155501572
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide
CID 155498110
N-[[(1S,5S,6R,7R)-3-(3-phenylprop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 171150677
2-methyl-N-[[(1S,5S,6R,7R)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500923

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid?
The IUPAC name of 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid (CID 155937894) is 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid.
What is the SMILES notation for 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid?
The canonical SMILES for 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid is CC(C)CCN1C[C@@H]2[C@H](CNC(=O)c3ccncc3F)[C@H]3CC[C@]2(C1)O3.O=CO.
What is the InChIKey of 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid?
The InChIKey is GDJZFTLEOKOMRH-RTLZATOESA-N. The full InChI is InChI=1S/C20H28FN3O2.CH2O2/c1-13(2)5-8-24-11-16-15(18-3-6-20(16,12-24)26-18)9-23-19(25)14-4-7-22-10-17(14)21;2-1-3/h4,7,10,13,15-16,18H,3,5-6,8-9,11-12H2,1-2H3,(H,23,25);1H,(H,2,3)/t15-,16+,18+,20+;/m0./s1.
What are the key properties of 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid?
3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid has a molecular weight of 407.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-4-carboxamide;formic acid is sourced from PubChem (CID 155937894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).