N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H31FN4O3S — CID 130247925

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)C3CCOCC3)n1)CC2
InChIInChI=1S/C32H31FN4O3S/c1-20-7-5-9-24(33)29(20)35-31(38)27-19-21-13-16-37(26-11-4-3-8-23(26)30(21)41-27)32(39)25-10-6-12-28(34-25)36(2)22-14-17-40-18-15-22/h3-12,19,22H,13-18H2,1-2H3,(H,35,38)
InChIKeyGLSXSDYXAFUTDV-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.33
Rot. Bonds5

About N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247925) has the molecular formula C32H31FN4O3S and a molecular weight of 570.69 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247925
Molecular FormulaC32H31FN4O3S
Molecular Weight570.69 g/mol
Exact Mass570.21
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)C3CCOCC3)n1)CC2
InChIInChI=1S/C32H31FN4O3S/c1-20-7-5-9-24(33)29(20)35-31(38)27-19-21-13-16-37(26-11-4-3-8-23(26)30(21)41-27)32(39)25-10-6-12-28(34-25)36(2)22-14-17-40-18-15-22/h3-12,19,22H,13-18H2,1-2H3,(H,35,38)
InChIKeyGLSXSDYXAFUTDV-UHFFFAOYSA-N
XLogP6.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247925) is N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N(C)C3CCOCC3)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is GLSXSDYXAFUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3S/c1-20-7-5-9-24(33)29(20)35-31(38)27-19-21-13-16-37(26-11-4-3-8-23(26)30(21)41-27)32(39)25-10-6-12-28(34-25)36(2)22-14-17-40-18-15-22/h3-12,19,22H,13-18H2,1-2H3,(H,35,38).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxan-4-yl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).