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

C22H27N3O6 — CID 171322315

IUPACN-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid
SMILESCCC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3noc4ccccc34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H25N3O4.CH2O2/c1-2-19(25)22-10-14-15-11-24(12-21(15)8-7-17(14)27-21)20(26)9-16-13-5-3-4-6-18(13)28-23-16;2-1-3/h3-6,14-15,17H,2,7-12H2,1H3,(H,22,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1
InChIKeyJZHXEAHSNPXHPG-XWMAPEDISA-N
MW429.47 g/mol
LogP1.60
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid (PubChem CID 171322315) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid
PubChem CID171322315
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid
SMILESCCC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3noc4ccccc34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H25N3O4.CH2O2/c1-2-19(25)22-10-14-15-11-24(12-21(15)8-7-17(14)27-21)20(26)9-16-13-5-3-4-6-18(13)28-23-16;2-1-3/h3-6,14-15,17H,2,7-12H2,1H3,(H,22,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1
InChIKeyJZHXEAHSNPXHPG-XWMAPEDISA-N
XLogP1.60
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid (CID 171322315) is N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid is CCC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3noc4ccccc34)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid?
The InChIKey is JZHXEAHSNPXHPG-XWMAPEDISA-N. The full InChI is InChI=1S/C21H25N3O4.CH2O2/c1-2-19(25)22-10-14-15-11-24(12-21(15)8-7-17(14)27-21)20(26)9-16-13-5-3-4-6-18(13)28-23-16;2-1-3/h3-6,14-15,17H,2,7-12H2,1H3,(H,22,25);1H,(H,2,3)/t14-,15+,17+,21+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid?
N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid has a molecular weight of 429.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid is sourced from PubChem (CID 171322315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).