(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H30N4O3 — CID 155501133

IUPAC(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN1CCCN(CC(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)CC1
InChIInChI=1S/C22H30N4O3/c1-23-9-5-10-24(13-12-23)15-21(28)25-11-8-22-19(25)14-20(27)26(22)18(16-29-22)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+,22-/m0/s1
InChIKeyAJGLFBFVDVTSJT-JQVVWYNYSA-N
MW398.51 g/mol
LogP0.92
Rot. Bonds3

About (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155501133) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155501133
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCN1CCCN(CC(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)CC1
InChIInChI=1S/C22H30N4O3/c1-23-9-5-10-24(13-12-23)15-21(28)25-11-8-22-19(25)14-20(27)26(22)18(16-29-22)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+,22-/m0/s1
InChIKeyAJGLFBFVDVTSJT-JQVVWYNYSA-N
XLogP0.92
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155501133) is (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CN1CCCN(CC(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)CC1.
What is the InChIKey of (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is AJGLFBFVDVTSJT-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-9-5-10-24(13-12-23)15-21(28)25-11-8-22-19(25)14-20(27)26(22)18(16-29-22)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 398.51 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155501133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).