N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride

C27H29Cl2FN4O5 — CID 23645850

IUPACN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIInChI=1S/C27H27FN4O5.2ClH/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18;;/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36);2*1H/t19-,20-;;/m1../s1
InChIKeyRULLUFJEKCEXEH-WUMQWIPTSA-N
MW579.46 g/mol
LogP3.29
Rot. Bonds7

About N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride

N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 23645850) has the molecular formula C27H29Cl2FN4O5 and a molecular weight of 579.46 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride
PubChem CID23645850
Molecular FormulaC27H29Cl2FN4O5
Molecular Weight579.46 g/mol
Exact Mass578.15
IUPAC NameN-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIInChI=1S/C27H27FN4O5.2ClH/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18;;/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36);2*1H/t19-,20-;;/m1../s1
InChIKeyRULLUFJEKCEXEH-WUMQWIPTSA-N
XLogP3.29
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.46
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride (CID 23645850) is N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride is COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl.
What is the InChIKey of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is RULLUFJEKCEXEH-WUMQWIPTSA-N. The full InChI is InChI=1S/C27H27FN4O5.2ClH/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18;;/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36);2*1H/t19-,20-;;/m1../s1.
What are the key properties of N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride?
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 579.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 23645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).