(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide

C22H25N3O4 — CID 75528973

IUPAC(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H25N3O4/c1-28-12-11-24-18-9-5-6-10-20(18)29-17-13-19(21(24)26)25(15-17)22(27)23-14-16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyCJKUXZILUXLACI-HKUYNNGSSA-N
MW395.46 g/mol
LogP2.41
Rot. Bonds5

About (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide

(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (PubChem CID 75528973) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
PubChem CID75528973
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H25N3O4/c1-28-12-11-24-18-9-5-6-10-20(18)29-17-13-19(21(24)26)25(15-17)22(27)23-14-16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyCJKUXZILUXLACI-HKUYNNGSSA-N
XLogP2.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
The IUPAC name of (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (CID 75528973) is (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide.
What is the SMILES notation for (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
The canonical SMILES for (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is COCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
The InChIKey is CJKUXZILUXLACI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-12-11-24-18-9-5-6-10-20(18)29-17-13-19(21(24)26)25(15-17)22(27)23-14-16-7-3-2-4-8-16/h2-10,17,19H,11-15H2,1H3,(H,23,27)/t17-,19-/m0/s1.
What are the key properties of (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is sourced from PubChem (CID 75528973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).