(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H25N3O2 — CID 175642830

IUPAC(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C25H25N3O2/c29-25-12-20(22-3-1-2-7-26-22)11-23-21-10-18(15-28(23)25)14-27(16-21)13-17-4-5-24-19(9-17)6-8-30-24/h1-5,7,9,11-12,18,21H,6,8,10,13-16H2/t18-,21+/m0/s1
InChIKeySRHYWPHPFHPXKM-GHTZIAJQSA-N
MW399.49 g/mol
LogP3.46
Rot. Bonds3

About (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642830) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642830
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C25H25N3O2/c29-25-12-20(22-3-1-2-7-26-22)11-23-21-10-18(15-28(23)25)14-27(16-21)13-17-4-5-24-19(9-17)6-8-30-24/h1-5,7,9,11-12,18,21H,6,8,10,13-16H2/t18-,21+/m0/s1
InChIKeySRHYWPHPFHPXKM-GHTZIAJQSA-N
XLogP3.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
methyl 2-[[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 175643867
6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 175644500
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 40533517
(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673025
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506633
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
11-benzyl-4-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 59200877
(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644168
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-[(2-methylpyrazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668776
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642830) is (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(-c2ccccn2)cc2n1C[C@H]1C[C@@H]2CN(Cc2ccc3c(c2)CCO3)C1.
What is the InChIKey of (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SRHYWPHPFHPXKM-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-25-12-20(22-3-1-2-7-26-22)11-23-21-10-18(15-28(23)25)14-27(16-21)13-17-4-5-24-19(9-17)6-8-30-24/h1-5,7,9,11-12,18,21H,6,8,10,13-16H2/t18-,21+/m0/s1.
What are the key properties of (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 399.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).