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

C19H19N3O3 — CID 75528953

IUPAC(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESO=C1Nc2ccccc2O[C@H]2C[C@@H]1N(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C19H19N3O3/c23-18-16-10-14(25-17-9-5-4-8-15(17)21-18)12-22(16)19(24)20-11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,20,24)(H,21,23)/t14-,16-/m0/s1
InChIKeyBPAPEHFFXJXELX-HOCLYGCPSA-N
MW337.38 g/mol
LogP2.37
Rot. Bonds2

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

(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (PubChem CID 75528953) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1S,11S)-N-benzyl-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-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
PubChem CID75528953
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
SMILESO=C1Nc2ccccc2O[C@H]2C[C@@H]1N(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C19H19N3O3/c23-18-16-10-14(25-17-9-5-4-8-15(17)21-18)12-22(16)19(24)20-11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,20,24)(H,21,23)/t14-,16-/m0/s1
InChIKeyBPAPEHFFXJXELX-HOCLYGCPSA-N
XLogP2.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-benzyl-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-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide (CID 75528953) is (1S,11S)-N-benzyl-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-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-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(C(=O)NCc1ccccc1)C2.
What is the InChIKey of (1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
The InChIKey is BPAPEHFFXJXELX-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-18-16-10-14(25-17-9-5-4-8-15(17)21-18)12-22(16)19(24)20-11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,20,24)(H,21,23)/t14-,16-/m0/s1.
What are the key properties of (1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide?
(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide is sourced from PubChem (CID 75528953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).