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

C20H21N3O3 — CID 75528967

IUPAC(1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H21N3O3/c1-22-16-9-5-6-10-18(16)26-15-11-17(19(22)24)23(13-15)20(25)21-12-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H,21,25)/t15-,17-/m0/s1
InChIKeyMPDQJWPYJCWDDD-RDJZCZTQSA-N
MW351.41 g/mol
LogP2.39
Rot. Bonds2

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

(1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (PubChem CID 75528967) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,11S)-N-benzyl-9-methyl-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-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
PubChem CID75528967
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H21N3O3/c1-22-16-9-5-6-10-18(16)26-15-11-17(19(22)24)23(13-15)20(25)21-12-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H,21,25)/t15-,17-/m0/s1
InChIKeyMPDQJWPYJCWDDD-RDJZCZTQSA-N
XLogP2.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11S)-N-benzyl-9-methyl-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-methyl-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-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (CID 75528967) is (1S,11S)-N-benzyl-9-methyl-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-methyl-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-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)NCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
The InChIKey is MPDQJWPYJCWDDD-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-16-9-5-6-10-18(16)26-15-11-17(19(22)24)23(13-15)20(25)21-12-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3,(H,21,25)/t15-,17-/m0/s1.
What are the key properties of (1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
(1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is sourced from PubChem (CID 75528967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).