CID 170637282

C19H14BFN2O4 — CID 170637282

IUPAC—
SMILES[B]C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H14BFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h8-9H,1-2,4-5,7,10H2
InChIKeyAKRCYAXRNSSATA-UHFFFAOYSA-N
MW364.14 g/mol
LogP1.42
Rot. Bonds2

About CID 170637282

CID 170637282 (PubChem CID 170637282) has the molecular formula C19H14BFN2O4 and a molecular weight of 364.14 g/mol.

Molecular Properties

Compound NameCID 170637282
PubChem CID170637282
Molecular FormulaC19H14BFN2O4
Molecular Weight364.14 g/mol
Exact Mass364.10
IUPAC Name—
SMILES[B]C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H14BFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h8-9H,1-2,4-5,7,10H2
InChIKeyAKRCYAXRNSSATA-UHFFFAOYSA-N
XLogP1.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 170637278
CID 170637278
2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 15219381
4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
CID 11496902
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 146327317
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
CID 11596362
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 71748153
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
CID 90429757

Frequently Asked Questions

What is the IUPAC name of CID 170637282?
The IUPAC name of CID 170637282 (CID 170637282) is not available.
What is the SMILES notation for CID 170637282?
The canonical SMILES for CID 170637282 is [B]C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of CID 170637282?
The InChIKey is AKRCYAXRNSSATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h8-9H,1-2,4-5,7,10H2.
What are the key properties of CID 170637282?
CID 170637282 has a molecular weight of 364.14 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170637282 is sourced from PubChem (CID 170637282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).