2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine

C16H15N3O — CID 83920247

IUPAC2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine
SMILESO=C=Nc1cncc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C16H15N3O/c20-12-18-16-9-17-8-14-11-19(7-6-15(14)16)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-11H2
InChIKeyQPCJSGCUUFYIGP-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.61
Rot. Bonds3

About 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine

2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine (PubChem CID 83920247) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine.

Molecular Properties

Compound Name2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine
PubChem CID83920247
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine
SMILESO=C=Nc1cncc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C16H15N3O/c20-12-18-16-9-17-8-14-11-19(7-6-15(14)16)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-11H2
InChIKeyQPCJSGCUUFYIGP-UHFFFAOYSA-N
XLogP2.61
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 83920308
2-[(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746102
3-[[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile;dihydrochloride
CID 171689891
5-(methoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine
CID 97381914
N-(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-3-(4-tert-butylphenyl)propanamide
CID 112533663
5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 155832693
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline
CID 90487760
N-(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-3-(3-methoxyphenyl)propanamide
CID 112533666
2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 154455310
5-benzyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 83850276
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
CID 155862215

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine?
The IUPAC name of 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine (CID 83920247) is 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine.
What is the SMILES notation for 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine?
The canonical SMILES for 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine is O=C=Nc1cncc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine?
The InChIKey is QPCJSGCUUFYIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c20-12-18-16-9-17-8-14-11-19(7-6-15(14)16)10-13-4-2-1-3-5-13/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine?
2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine has a molecular weight of 265.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine is sourced from PubChem (CID 83920247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).