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

C21H28F2N2O5 — CID 155938353

IUPACN-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid
SMILESCCOCCN1C[C@@H]2[C@H](CNC(=O)c3cccc(F)c3F)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H26F2N2O3.CH2O2/c1-2-26-9-8-24-11-15-14(17-6-7-20(15,12-24)27-17)10-23-19(25)13-4-3-5-16(21)18(13)22;2-1-3/h3-5,14-15,17H,2,6-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1
InChIKeyMQRHTJDWDYVQJD-ZJQPJNKMSA-N
MW426.46 g/mol
LogP1.91
Rot. Bonds7

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

N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid (PubChem CID 155938353) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid
PubChem CID155938353
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid
SMILESCCOCCN1C[C@@H]2[C@H](CNC(=O)c3cccc(F)c3F)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C20H26F2N2O3.CH2O2/c1-2-26-9-8-24-11-15-14(17-6-7-20(15,12-24)27-17)10-23-19(25)13-4-3-5-16(21)18(13)22;2-1-3/h3-5,14-15,17H,2,6-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1
InChIKeyMQRHTJDWDYVQJD-ZJQPJNKMSA-N
XLogP1.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide
CID 155499115
N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155917324
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
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
3-methoxy-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155499617
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-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
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
4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155492744
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid (CID 155938353) is N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid is CCOCCN1C[C@@H]2[C@H](CNC(=O)c3cccc(F)c3F)[C@H]3CC[C@]2(C1)O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid?
The InChIKey is MQRHTJDWDYVQJD-ZJQPJNKMSA-N. The full InChI is InChI=1S/C20H26F2N2O3.CH2O2/c1-2-26-9-8-24-11-15-14(17-6-7-20(15,12-24)27-17)10-23-19(25)13-4-3-5-16(21)18(13)22;2-1-3/h3-5,14-15,17H,2,6-12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,15+,17+,20+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid?
N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid has a molecular weight of 426.46 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid is sourced from PubChem (CID 155938353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).