benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate

C21H23ClFNO3 — CID 66822463

IUPACbenzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H23ClFNO3/c22-18-8-7-17(19(23)13-18)14-21(26)9-4-11-24(12-10-21)20(25)27-15-16-5-2-1-3-6-16/h1-3,5-8,13,26H,4,9-12,14-15H2
InChIKeyNNFQLQIQQCNNNQ-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.58
Rot. Bonds4

About benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate

benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate (PubChem CID 66822463) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate
PubChem CID66822463
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Namebenzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H23ClFNO3/c22-18-8-7-17(19(23)13-18)14-21(26)9-4-11-24(12-10-21)20(25)27-15-16-5-2-1-3-6-16/h1-3,5-8,13,26H,4,9-12,14-15H2
InChIKeyNNFQLQIQQCNNNQ-UHFFFAOYSA-N
XLogP4.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate (CID 66822463) is benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(O)(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate?
The InChIKey is NNFQLQIQQCNNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c22-18-8-7-17(19(23)13-18)14-21(26)9-4-11-24(12-10-21)20(25)27-15-16-5-2-1-3-6-16/h1-3,5-8,13,26H,4,9-12,14-15H2.
What are the key properties of benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate?
benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate has a molecular weight of 391.87 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 66822463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).