N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide

C17H16N4O3 — CID 129396887

IUPACN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C17H16N4O3/c1-23-15-4-2-3-10-7-12(9-24-16(10)15)18-17(22)11-5-6-13-14(8-11)20-21-19-13/h2-6,8,12H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-/m1/s1
InChIKeyOHVKFMNWGJXCBO-GFCCVEGCSA-N
MW324.34 g/mol
LogP1.70
Rot. Bonds3

About N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide

N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 129396887) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
PubChem CID129396887
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
SMILESCOc1cccc2c1OC[C@H](NC(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C17H16N4O3/c1-23-15-4-2-3-10-7-12(9-24-16(10)15)18-17(22)11-5-6-13-14(8-11)20-21-19-13/h2-6,8,12H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-/m1/s1
InChIKeyOHVKFMNWGJXCBO-GFCCVEGCSA-N
XLogP1.70
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 97000804
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 131932776
2-cyclopropyl-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-pyrrole-3-carboxamide
CID 126812603
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)acetamide
CID 131934776
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
CID 131924324
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
2-[5-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]-2-methoxyphenoxy]acetic acid
CID 97233703
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 96539789

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide (CID 129396887) is N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide is COc1cccc2c1OC[C@H](NC(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is OHVKFMNWGJXCBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-15-4-2-3-10-7-12(9-24-16(10)15)18-17(22)11-5-6-13-14(8-11)20-21-19-13/h2-6,8,12H,7,9H2,1H3,(H,18,22)(H,19,20,21)/t12-/m1/s1.
What are the key properties of N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide?
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 129396887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).