1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone

C15H11ClFN3O — CID 140719321

IUPAC1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone
SMILES[C-]#[N+]c1cc(F)c2nc3c(c(Cl)c2c1)CN(C(C)=O)CC3
InChIInChI=1S/C15H11ClFN3O/c1-8(21)20-4-3-13-11(7-20)14(16)10-5-9(18-2)6-12(17)15(10)19-13/h5-6H,3-4,7H2,1H3
InChIKeyATAWIQZPIXTTDR-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.48
Rot. Bonds

About 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone

1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone (PubChem CID 140719321) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone
PubChem CID140719321
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone
SMILES[C-]#[N+]c1cc(F)c2nc3c(c(Cl)c2c1)CN(C(C)=O)CC3
InChIInChI=1S/C15H11ClFN3O/c1-8(21)20-4-3-13-11(7-20)14(16)10-5-9(18-2)6-12(17)15(10)19-13/h5-6H,3-4,7H2,1H3
InChIKeyATAWIQZPIXTTDR-UHFFFAOYSA-N
XLogP3.48
TPSA37.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 59369476
CID 59369476
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344
1-[4-(4-fluorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 66616333
5-acetyl-1-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588865
1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336577
6-acetyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136693506
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696
N-[(3-chloro-4-methoxyphenyl)methyl]-6-ethyl-8-isocyano-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-amine
CID 123533490
(2-chloro-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-(4-fluorophenyl)methanone
CID 112536266
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058255
1-(12-fluoro-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)ethanone
CID 114239261

Frequently Asked Questions

What is the IUPAC name of 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone?
The IUPAC name of 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone (CID 140719321) is 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone.
What is the SMILES notation for 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone?
The canonical SMILES for 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone is [C-]#[N+]c1cc(F)c2nc3c(c(Cl)c2c1)CN(C(C)=O)CC3.
What is the InChIKey of 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone?
The InChIKey is ATAWIQZPIXTTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-8(21)20-4-3-13-11(7-20)14(16)10-5-9(18-2)6-12(17)15(10)19-13/h5-6H,3-4,7H2,1H3.
What are the key properties of 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone?
1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone has a molecular weight of 303.72 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-chloro-6-fluoro-8-isocyano-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)ethanone is sourced from PubChem (CID 140719321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).