(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide

C22H24FN3O5 — CID 173213521

IUPAC(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CCCN(C(N)=O)CC3)cc2)c1F
InChIInChI=1S/C22H24FN3O5/c1-31-17-9-8-16(27)18(19(17)23)20(28)13-4-6-14(7-5-13)21(29)25-15-3-2-11-26(12-10-15)22(24)30/h4-9,15,27H,2-3,10-12H2,1H3,(H2,24,30)(H,25,29)/t15-/m0/s1
InChIKeyWPGPVHIVHVWKHM-HNNXBMFYSA-N
MW429.45 g/mol
LogP2.43
Rot. Bonds5

About (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide

(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide (PubChem CID 173213521) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
PubChem CID173213521
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CCCN(C(N)=O)CC3)cc2)c1F
InChIInChI=1S/C22H24FN3O5/c1-31-17-9-8-16(27)18(19(17)23)20(28)13-4-6-14(7-5-13)21(29)25-15-3-2-11-26(12-10-15)22(24)30/h4-9,15,27H,2-3,10-12H2,1H3,(H2,24,30)(H,25,29)/t15-/m0/s1
InChIKeyWPGPVHIVHVWKHM-HNNXBMFYSA-N
XLogP2.43
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(7-fluoro-6-methoxy-1-benzothiophene-2-carbonyl)amino]piperidine-1-carboxamide
CID 167801887
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 142582959
N-cyclohexyl-3-hydroxy-4-methoxybenzamide
CID 79600190
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935704
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide?
The IUPAC name of (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide (CID 173213521) is (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide?
The canonical SMILES for (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide is COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@H]3CCCN(C(N)=O)CC3)cc2)c1F.
What is the InChIKey of (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide?
The InChIKey is WPGPVHIVHVWKHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-31-17-9-8-16(27)18(19(17)23)20(28)13-4-6-14(7-5-13)21(29)25-15-3-2-11-26(12-10-15)22(24)30/h4-9,15,27H,2-3,10-12H2,1H3,(H2,24,30)(H,25,29)/t15-/m0/s1.
What are the key properties of (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide?
(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 173213521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).