6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C26H19BrFN3O2S — CID 130229833

IUPAC6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2
InChIInChI=1S/C26H19BrFN3O2S/c1-15-6-4-8-18(28)23(15)30-25(32)21-14-16-12-13-31(26(33)19-9-5-11-22(27)29-19)20-10-3-2-7-17(20)24(16)34-21/h2-11,14H,12-13H2,1H3,(H,30,32)
InChIKeyAJTDOJADBVNDJN-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.48
Rot. Bonds3

About 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130229833) has the molecular formula C26H19BrFN3O2S and a molecular weight of 536.43 g/mol. Its IUPAC name is 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130229833
Molecular FormulaC26H19BrFN3O2S
Molecular Weight536.43 g/mol
Exact Mass535.04
IUPAC Name6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2
InChIInChI=1S/C26H19BrFN3O2S/c1-15-6-4-8-18(28)23(15)30-25(32)21-14-16-12-13-31(26(33)19-9-5-11-22(27)29-19)20-10-3-2-7-17(20)24(16)34-21/h2-11,14H,12-13H2,1H3,(H,30,32)
InChIKeyAJTDOJADBVNDJN-UHFFFAOYSA-N
XLogP6.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130229833) is 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(Br)n1)CC2.
What is the InChIKey of 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is AJTDOJADBVNDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFN3O2S/c1-15-6-4-8-18(28)23(15)30-25(32)21-14-16-12-13-31(26(33)19-9-5-11-22(27)29-19)20-10-3-2-7-17(20)24(16)34-21/h2-11,14H,12-13H2,1H3,(H,30,32).
What are the key properties of 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromopyridine-2-carbonyl)-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130229833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).