N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide

C22H37FN2O2 — CID 166619335

IUPACN-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(CCCCCF)C[C@]23CC[C@H]1O3)C1CCCCCC1
InChIInChI=1S/C22H37FN2O2/c23-12-6-3-7-13-25-15-19-18(20-10-11-22(19,16-25)27-20)14-24-21(26)17-8-4-1-2-5-9-17/h17-20H,1-16H2,(H,24,26)/t18-,19+,20+,22+/m0/s1
InChIKeyDCFBIRJNTWUVJV-GPQLQYNLSA-N
MW380.55 g/mol
LogP3.69
Rot. Bonds8

About N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide

N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide (PubChem CID 166619335) has the molecular formula C22H37FN2O2 and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
PubChem CID166619335
Molecular FormulaC22H37FN2O2
Molecular Weight380.55 g/mol
Exact Mass380.28
IUPAC NameN-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(CCCCCF)C[C@]23CC[C@H]1O3)C1CCCCCC1
InChIInChI=1S/C22H37FN2O2/c23-12-6-3-7-13-25-15-19-18(20-10-11-22(19,16-25)27-20)14-24-21(26)17-8-4-1-2-5-9-17/h17-20H,1-16H2,(H,24,26)/t18-,19+,20+,22+/m0/s1
InChIKeyDCFBIRJNTWUVJV-GPQLQYNLSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide with MolForge

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Related Compounds

N-{[rel-(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}tetrahydro-2H-pyran-4-carboxamide
CID 135103271
2-ethoxy-2-methyl-N-{[rel-(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}propanamide
CID 154816583
1-methyl-N-{[rel-(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}cyclopentanecarboxamide
CID 154817919
2-cyclopentyl-N-{[rel-(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}acetamide
CID 154819100
N,N-dimethyl-1-[rel-(1S,5S,6R,7R)-3-(4,4,4-trifluorobutanoyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methanamine formate
CID 154820317
4,4,4-trifluoro-N-({rel-(1S,5S,6R,7R)-3-[2-(isobutylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl}methyl)butanamide
CID 154821585
4-methyl-N-{[rel-(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}pentanamide
CID 154823936
N-({rel-(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl}methyl)butanamide
CID 155492735
N-{[rel-(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}-4,4,4-trifluorobutanamide
CID 155501471
4,4,4-trifluoro-N-{[rel-(1S,5S,6R,7R)-3-(tetrahydro-2H-pyran-4-yl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}butanamide
CID 155501643
N-{[rel-(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}cyclobutanecarboxamide
CID 155502886
N-{[rel-(1S,5S,6R,7R)-3-cyclohexyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}-4,4,4-trifluorobutanamide
CID 155505745

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide (CID 166619335) is N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide is O=C(NC[C@H]1[C@H]2CN(CCCCCF)C[C@]23CC[C@H]1O3)C1CCCCCC1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?
The InChIKey is DCFBIRJNTWUVJV-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H37FN2O2/c23-12-6-3-7-13-25-15-19-18(20-10-11-22(19,16-25)27-20)14-24-21(26)17-8-4-1-2-5-9-17/h17-20H,1-16H2,(H,24,26)/t18-,19+,20+,22+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?
N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide has a molecular weight of 380.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(5-fluoropentyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide is sourced from PubChem (CID 166619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).