(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C22H26N2O3 — CID 25373278

IUPAC(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(C)o4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C22H26N2O3/c1-15-7-8-20(27-15)19-12-17-14-23(13-16-5-3-6-18(11-16)26-2)21(25)22(17)9-4-10-24(19)22/h3,5-8,11,17,19H,4,9-10,12-14H2,1-2H3/t17-,19-,22-/m0/s1
InChIKeyLJSFGLAGXAAWNY-JLMWRMLUSA-N
MW366.46 g/mol
LogP3.53
Rot. Bonds4

About (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25373278) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25373278
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(C)o4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C22H26N2O3/c1-15-7-8-20(27-15)19-12-17-14-23(13-16-5-3-6-18(11-16)26-2)21(25)22(17)9-4-10-24(19)22/h3,5-8,11,17,19H,4,9-10,12-14H2,1-2H3/t17-,19-,22-/m0/s1
InChIKeyLJSFGLAGXAAWNY-JLMWRMLUSA-N
XLogP3.53
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25373278) is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(C)o4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is LJSFGLAGXAAWNY-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-7-8-20(27-15)19-12-17-14-23(13-16-5-3-6-18(11-16)26-2)21(25)22(17)9-4-10-24(19)22/h3,5-8,11,17,19H,4,9-10,12-14H2,1-2H3/t17-,19-,22-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 366.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25373278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).