CID 176950560

C23H28BFN2O2 — CID 176950560

IUPAC—
SMILES[B]C1(O)c2ccc(F)cc2CCN1c1cc(C)c(NC(=O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C23H28BFN2O2/c1-14-10-18(11-15(2)21(14)26-20(28)13-22(3,4)5)27-9-8-16-12-17(25)6-7-19(16)23(27,24)29/h6-7,10-12,29H,8-9,13H2,1-5H3,(H,26,28)
InChIKeyPZZUOPJMWVFIQC-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.15
Rot. Bonds3

About CID 176950560

CID 176950560 (PubChem CID 176950560) has the molecular formula C23H28BFN2O2 and a molecular weight of 394.30 g/mol.

Molecular Properties

Compound NameCID 176950560
PubChem CID176950560
Molecular FormulaC23H28BFN2O2
Molecular Weight394.30 g/mol
Exact Mass394.22
IUPAC Name—
SMILES[B]C1(O)c2ccc(F)cc2CCN1c1cc(C)c(NC(=O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C23H28BFN2O2/c1-14-10-18(11-15(2)21(14)26-20(28)13-22(3,4)5)27-9-8-16-12-17(25)6-7-19(16)23(27,24)29/h6-7,10-12,29H,8-9,13H2,1-5H3,(H,26,28)
InChIKeyPZZUOPJMWVFIQC-UHFFFAOYSA-N
XLogP4.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.15
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

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
CID 176950572
CID 176950572
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
N-[4-(6-fluoro-1,4-dihydronaphthalen-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123553871
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
CID 168966964
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605

Frequently Asked Questions

What is the IUPAC name of CID 176950560?
The IUPAC name of CID 176950560 (CID 176950560) is not available.
What is the SMILES notation for CID 176950560?
The canonical SMILES for CID 176950560 is [B]C1(O)c2ccc(F)cc2CCN1c1cc(C)c(NC(=O)CC(C)(C)C)c(C)c1.
What is the InChIKey of CID 176950560?
The InChIKey is PZZUOPJMWVFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BFN2O2/c1-14-10-18(11-15(2)21(14)26-20(28)13-22(3,4)5)27-9-8-16-12-17(25)6-7-19(16)23(27,24)29/h6-7,10-12,29H,8-9,13H2,1-5H3,(H,26,28).
What are the key properties of CID 176950560?
CID 176950560 has a molecular weight of 394.30 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176950560 is sourced from PubChem (CID 176950560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).