(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C22H24N2O3 — CID 25384417

IUPAC(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(N2C[C@@H]3C[C@@H](/C=C/c4ccco4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C22H24N2O3/c1-26-20-6-2-5-17(14-20)23-15-16-13-18(8-9-19-7-3-12-27-19)24-11-4-10-22(16,24)21(23)25/h2-3,5-9,12,14,16,18H,4,10-11,13,15H2,1H3/b9-8+/t16-,18+,22-/m0/s1
InChIKeySBPVRSLIPSYRER-DRUPYDGHSA-N
MW364.45 g/mol
LogP3.57
Rot. Bonds4

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

(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25384417) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25384417
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(N2C[C@@H]3C[C@@H](/C=C/c4ccco4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C22H24N2O3/c1-26-20-6-2-5-17(14-20)23-15-16-13-18(8-9-19-7-3-12-27-19)24-11-4-10-22(16,24)21(23)25/h2-3,5-9,12,14,16,18H,4,10-11,13,15H2,1H3/b9-8+/t16-,18+,22-/m0/s1
InChIKeySBPVRSLIPSYRER-DRUPYDGHSA-N
XLogP3.57
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25384417) is (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cccc(N2C[C@@H]3C[C@@H](/C=C/c4ccco4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is SBPVRSLIPSYRER-DRUPYDGHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-20-6-2-5-17(14-20)23-15-16-13-18(8-9-19-7-3-12-27-19)24-11-4-10-22(16,24)21(23)25/h2-3,5-9,12,14,16,18H,4,10-11,13,15H2,1H3/b9-8+/t16-,18+,22-/m0/s1.
What are the key properties of (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 364.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-[(E)-2-(furan-2-yl)ethenyl]-3-(3-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25384417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).