CID 140863842

C14H12BN3O — CID 140863842

IUPAC—
SMILES[B]c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C14H12BN3O/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19)
InChIKeyKDHUMGVEMWEYAY-UHFFFAOYSA-N
MW249.08 g/mol
LogP0.41
Rot. Bonds1

About CID 140863842

CID 140863842 (PubChem CID 140863842) has the molecular formula C14H12BN3O and a molecular weight of 249.08 g/mol.

Molecular Properties

Compound NameCID 140863842
PubChem CID140863842
Molecular FormulaC14H12BN3O
Molecular Weight249.08 g/mol
Exact Mass249.11
IUPAC Name—
SMILES[B]c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C14H12BN3O/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19)
InChIKeyKDHUMGVEMWEYAY-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
CID 70654795
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 161005705
5-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroisoindol-1-one
CID 122588308
6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 122597259
6-[2-amino-5-(2-fluoro-3-methoxy-5-methylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 158492497
6-[2-amino-5-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 122588265
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
6-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(cyclopropylmethyl)pyridine-3-sulfonamide
CID 123631665
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811

Frequently Asked Questions

What is the IUPAC name of CID 140863842?
The IUPAC name of CID 140863842 (CID 140863842) is not available.
What is the SMILES notation for CID 140863842?
The canonical SMILES for CID 140863842 is [B]c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1.
What is the InChIKey of CID 140863842?
The InChIKey is KDHUMGVEMWEYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19).
What are the key properties of CID 140863842?
CID 140863842 has a molecular weight of 249.08 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140863842 is sourced from PubChem (CID 140863842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).