(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H31N3O3 — CID 171913819

IUPAC(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccccc3)C2)c2cccc(=O)n21)N1CCCOCC1
InChIInChI=1S/C26H31N3O3/c30-24-11-4-10-23-21-17-22(19-27(18-21)12-5-9-20-7-2-1-3-8-20)25(29(23)24)26(31)28-13-6-15-32-16-14-28/h1-5,7-11,21-22,25H,6,12-19H2/b9-5+/t21-,22+,25-/m1/s1
InChIKeyGWCJBKGLTBZGRJ-FYLLYPJBSA-N
MW433.55 g/mol
LogP2.77
Rot. Bonds4

About (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171913819) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171913819
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccccc3)C2)c2cccc(=O)n21)N1CCCOCC1
InChIInChI=1S/C26H31N3O3/c30-24-11-4-10-23-21-17-22(19-27(18-21)12-5-9-20-7-2-1-3-8-20)25(29(23)24)26(31)28-13-6-15-32-16-14-28/h1-5,7-11,21-22,25H,6,12-19H2/b9-5+/t21-,22+,25-/m1/s1
InChIKeyGWCJBKGLTBZGRJ-FYLLYPJBSA-N
XLogP2.77
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171913819) is (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccccc3)C2)c2cccc(=O)n21)N1CCCOCC1.
What is the InChIKey of (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GWCJBKGLTBZGRJ-FYLLYPJBSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-24-11-4-10-23-21-17-22(19-27(18-21)12-5-9-20-7-2-1-3-8-20)25(29(23)24)26(31)28-13-6-15-32-16-14-28/h1-5,7-11,21-22,25H,6,12-19H2/b9-5+/t21-,22+,25-/m1/s1.
What are the key properties of (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 433.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171913819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).