N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

C21H29FN2O3 — CID 155909890

IUPACN-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccc(OC)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H29FN2O3/c1-3-4-20(25)23-10-16-17-12-24(13-21(17)8-7-19(16)27-21)11-14-5-6-15(26-2)9-18(14)22/h5-6,9,16-17,19H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,17+,19+,21+/m0/s1
InChIKeyLWBQCFZZKISDJJ-GMLUQMLDSA-N
MW376.47 g/mol
LogP2.73
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide

N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155909890) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155909890
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccc(OC)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H29FN2O3/c1-3-4-20(25)23-10-16-17-12-24(13-21(17)8-7-19(16)27-21)11-14-5-6-15(26-2)9-18(14)22/h5-6,9,16-17,19H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,17+,19+,21+/m0/s1
InChIKeyLWBQCFZZKISDJJ-GMLUQMLDSA-N
XLogP2.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155909890) is N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is CCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccc(OC)cc3F)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is LWBQCFZZKISDJJ-GMLUQMLDSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-3-4-20(25)23-10-16-17-12-24(13-21(17)8-7-19(16)27-21)11-14-5-6-15(26-2)9-18(14)22/h5-6,9,16-17,19H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,17+,19+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 376.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155909890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).