(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

C14H17Cl2FN2O3 — CID 97445518

IUPAC(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(Nc1cc(F)c(Cl)cc1Cl)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C14H17Cl2FN2O3/c15-9-6-10(16)12(7-11(9)17)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)/t14-/m1/s1
InChIKeyAUWKUKFDUDDGBA-CQSZACIVSA-N
MW351.21 g/mol
LogP2.87
Rot. Bonds2

About (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide (PubChem CID 97445518) has the molecular formula C14H17Cl2FN2O3 and a molecular weight of 351.21 g/mol. Its IUPAC name is (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
PubChem CID97445518
Molecular FormulaC14H17Cl2FN2O3
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(Nc1cc(F)c(Cl)cc1Cl)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C14H17Cl2FN2O3/c15-9-6-10(16)12(7-11(9)17)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)/t14-/m1/s1
InChIKeyAUWKUKFDUDDGBA-CQSZACIVSA-N
XLogP2.87
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 136553187
N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 131895324
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
CID 126446437
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
N-(2-chlorophenyl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 107406894
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide
CID 136518198
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The IUPAC name of (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide (CID 97445518) is (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide.
What is the SMILES notation for (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The canonical SMILES for (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide is O=C(Nc1cc(F)c(Cl)cc1Cl)N1CCC[C@](O)(CO)CC1.
What is the InChIKey of (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The InChIKey is AUWKUKFDUDDGBA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17Cl2FN2O3/c15-9-6-10(16)12(7-11(9)17)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)/t14-/m1/s1.
What are the key properties of (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide has a molecular weight of 351.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide is sourced from PubChem (CID 97445518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).