N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide

C27H29FN2O3 — CID 74418879

IUPACN-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
SMILESO=C(NC1CN(Cc2ccccc2)CCCC1O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN2O3/c28-23-12-8-21(9-13-23)19-33-24-14-10-22(11-15-24)27(32)29-25-18-30(16-4-7-26(25)31)17-20-5-2-1-3-6-20/h1-3,5-6,8-15,25-26,31H,4,7,16-19H2,(H,29,32)
InChIKeyPFVOIXGYBIMQIU-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.16
Rot. Bonds7

About N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide

N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide (PubChem CID 74418879) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
PubChem CID74418879
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC NameN-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
SMILESO=C(NC1CN(Cc2ccccc2)CCCC1O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN2O3/c28-23-12-8-21(9-13-23)19-33-24-14-10-22(11-15-24)27(32)29-25-18-30(16-4-7-26(25)31)17-20-5-2-1-3-6-20/h1-3,5-6,8-15,25-26,31H,4,7,16-19H2,(H,29,32)
InChIKeyPFVOIXGYBIMQIU-UHFFFAOYSA-N
XLogP4.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide
CID 26741996
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide?
The IUPAC name of N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide (CID 74418879) is N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide.
What is the SMILES notation for N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide?
The canonical SMILES for N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide is O=C(NC1CN(Cc2ccccc2)CCCC1O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide?
The InChIKey is PFVOIXGYBIMQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-23-12-8-21(9-13-23)19-33-24-14-10-22(11-15-24)27(32)29-25-18-30(16-4-7-26(25)31)17-20-5-2-1-3-6-20/h1-3,5-6,8-15,25-26,31H,4,7,16-19H2,(H,29,32).
What are the key properties of N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide?
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide has a molecular weight of 448.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide is sourced from PubChem (CID 74418879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).