N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide

C26H26FN3O5S — CID 59604716

IUPACN-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)CCO3)cn1
InChIInChI=1S/C26H26FN3O5S/c1-4-28-25(31)21-8-5-18(14-29-21)17-6-9-22-19(13-17)15-30(11-12-35-22)26(32)20-7-10-23(36(3,33)34)24(27)16(20)2/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,28,31)
InChIKeyOUBRVGOXSDLZGK-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.38
Rot. Bonds5

About N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide

N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide (PubChem CID 59604716) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide
PubChem CID59604716
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC NameN-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)CCO3)cn1
InChIInChI=1S/C26H26FN3O5S/c1-4-28-25(31)21-8-5-18(14-29-21)17-6-9-22-19(13-17)15-30(11-12-35-22)26(32)20-7-10-23(36(3,33)34)24(27)16(20)2/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,28,31)
InChIKeyOUBRVGOXSDLZGK-UHFFFAOYSA-N
XLogP3.38
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide (CID 59604716) is N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide is CCNC(=O)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(S(C)(=O)=O)c(F)c2C)CCO3)cn1.
What is the InChIKey of N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide?
The InChIKey is OUBRVGOXSDLZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-4-28-25(31)21-8-5-18(14-29-21)17-6-9-22-19(13-17)15-30(11-12-35-22)26(32)20-7-10-23(36(3,33)34)24(27)16(20)2/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,28,31).
What are the key properties of N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide?
N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 59604716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).