(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C27H28N2O3 — CID 25377306

IUPAC(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C27H28N2O3/c1-31-23-6-2-5-19(15-23)17-28-18-22-16-24(29-13-4-12-27(22,29)26(28)30)20-8-10-21(11-9-20)25-7-3-14-32-25/h2-3,5-11,14-15,22,24H,4,12-13,16-18H2,1H3/t22-,24-,27-/m0/s1
InChIKeyKEFMUOYBXXEQNU-DPPGTGKWSA-N
MW428.53 g/mol
LogP4.89
Rot. Bonds5

About (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25377306) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25377306
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C27H28N2O3/c1-31-23-6-2-5-19(15-23)17-28-18-22-16-24(29-13-4-12-27(22,29)26(28)30)20-8-10-21(11-9-20)25-7-3-14-32-25/h2-3,5-11,14-15,22,24H,4,12-13,16-18H2,1H3/t22-,24-,27-/m0/s1
InChIKeyKEFMUOYBXXEQNU-DPPGTGKWSA-N
XLogP4.89
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one 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 (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25377306) is (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is KEFMUOYBXXEQNU-DPPGTGKWSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-23-6-2-5-19(15-23)17-28-18-22-16-24(29-13-4-12-27(22,29)26(28)30)20-8-10-21(11-9-20)25-7-3-14-32-25/h2-3,5-11,14-15,22,24H,4,12-13,16-18H2,1H3/t22-,24-,27-/m0/s1.
What are the key properties of (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25377306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).