(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide

C22H25FN4O5 — CID 162805171

IUPAC(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide
SMILESNC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H25FN4O5/c23-15-5-7-16(8-6-15)25-22(31)27-11-1-2-19(28)18(12-27)26-21(30)14-3-9-17(10-4-14)32-13-20(24)29/h3-10,18-19,28H,1-2,11-13H2,(H2,24,29)(H,25,31)(H,26,30)/t18-,19+/m0/s1
InChIKeyQMCGTYUPQQDHHH-RBUKOAKNSA-N
MW444.46 g/mol
LogP1.48
Rot. Bonds6

About (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide

(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide (PubChem CID 162805171) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide
PubChem CID162805171
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide
SMILESNC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H25FN4O5/c23-15-5-7-16(8-6-15)25-22(31)27-11-1-2-19(28)18(12-27)26-21(30)14-3-9-17(10-4-14)32-13-20(24)29/h3-10,18-19,28H,1-2,11-13H2,(H2,24,29)(H,25,31)(H,26,30)/t18-,19+/m0/s1
InChIKeyQMCGTYUPQQDHHH-RBUKOAKNSA-N
XLogP1.48
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide with MolForge

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Related Compounds

4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate
CID 163148021
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
(3R)-N-[4-(cyclopentylcarbamoyl)phenyl]-3-hydroxypiperidine-1-carboxamide
CID 94153607
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
CID 26742078
N-[2-(aminomethyl)cyclohexyl]-4-(2-amino-2-oxoethoxy)benzamide;hydrochloride
CID 119609783
2-[4-(pyrrolidine-1-carbonylamino)phenoxy]acetic acid
CID 63772208
N-(4-fluorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 2204732
N-[4-(cyclopentylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 51085603

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide?
The IUPAC name of (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide (CID 162805171) is (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide?
The canonical SMILES for (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide is NC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide?
The InChIKey is QMCGTYUPQQDHHH-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25FN4O5/c23-15-5-7-16(8-6-15)25-22(31)27-11-1-2-19(28)18(12-27)26-21(30)14-3-9-17(10-4-14)32-13-20(24)29/h3-10,18-19,28H,1-2,11-13H2,(H2,24,29)(H,25,31)(H,26,30)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide?
(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide is sourced from PubChem (CID 162805171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).