2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid

C21H27FN2O6 — CID 155940485

IUPAC2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
SMILESO=C(O)CN1C[C@@H]2[C@H](CNC(=O)CCc3cccc(F)c3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H25FN2O4.CH2O2/c21-14-3-1-2-13(8-14)4-5-18(24)22-9-15-16-10-23(11-19(25)26)12-20(16)7-6-17(15)27-20;2-1-3/h1-3,8,15-17H,4-7,9-12H2,(H,22,24)(H,25,26);1H,(H,2,3)/t15-,16+,17+,20+;/m0./s1
InChIKeyPCRQJCINVKJNIU-LJPVCTPKSA-N
MW422.45 g/mol
LogP1.14
Rot. Bonds7

About 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid

2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid (PubChem CID 155940485) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
PubChem CID155940485
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
SMILESO=C(O)CN1C[C@@H]2[C@H](CNC(=O)CCc3cccc(F)c3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H25FN2O4.CH2O2/c21-14-3-1-2-13(8-14)4-5-18(24)22-9-15-16-10-23(11-19(25)26)12-20(16)7-6-17(15)27-20;2-1-3/h1-3,8,15-17H,4-7,9-12H2,(H,22,24)(H,25,26);1H,(H,2,3)/t15-,16+,17+,20+;/m0./s1
InChIKeyPCRQJCINVKJNIU-LJPVCTPKSA-N
XLogP1.14
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(3-fluorophenyl)propanamide
CID 155503849
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
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
2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 169420427
N-[[(1S,5S,6R,7R)-3-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 154817906
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155504049
N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155917324

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid (CID 155940485) is 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid is O=C(O)CN1C[C@@H]2[C@H](CNC(=O)CCc3cccc(F)c3)[C@H]3CC[C@]2(C1)O3.O=CO.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid?
The InChIKey is PCRQJCINVKJNIU-LJPVCTPKSA-N. The full InChI is InChI=1S/C20H25FN2O4.CH2O2/c21-14-3-1-2-13(8-14)4-5-18(24)22-9-15-16-10-23(11-19(25)26)12-20(16)7-6-17(15)27-20;2-1-3/h1-3,8,15-17H,4-7,9-12H2,(H,22,24)(H,25,26);1H,(H,2,3)/t15-,16+,17+,20+;/m0./s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid?
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid has a molecular weight of 422.45 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid is sourced from PubChem (CID 155940485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).