(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H16N4O2 — CID 99951668

IUPAC(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccc2nonc12
InChIInChI=1S/C17H16N4O2/c18-17(22)15-8-11-4-1-2-5-12(11)9-21(15)10-13-6-3-7-14-16(13)20-23-19-14/h1-7,15H,8-10H2,(H2,18,22)/t15-/m0/s1
InChIKeyHMZHDYSTFHDXIR-HNNXBMFYSA-N
MW308.34 g/mol
LogP1.63
Rot. Bonds3

About (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 99951668) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID99951668
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccc2nonc12
InChIInChI=1S/C17H16N4O2/c18-17(22)15-8-11-4-1-2-5-12(11)9-21(15)10-13-6-3-7-14-16(13)20-23-19-14/h1-7,15H,8-10H2,(H2,18,22)/t15-/m0/s1
InChIKeyHMZHDYSTFHDXIR-HNNXBMFYSA-N
XLogP1.63
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 99951668) is (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccc2nonc12.
What is the InChIKey of (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HMZHDYSTFHDXIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-17(22)15-8-11-4-1-2-5-12(11)9-21(15)10-13-6-3-7-14-16(13)20-23-19-14/h1-7,15H,8-10H2,(H2,18,22)/t15-/m0/s1.
What are the key properties of (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99951668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).