(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C19H21FN2O3 — CID 122438217

IUPAC(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(c1ccc(F)cc1)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C19H21FN2O3/c1-12-11-25-18-9-15(19(23)21-24)3-4-16(18)10-22(12)13(2)14-5-7-17(20)8-6-14/h3-9,12-13,24H,10-11H2,1-2H3,(H,21,23)/t12-,13?/m0/s1
InChIKeyYKMFJWDOHRYELV-UEWDXFNNSA-N
MW344.39 g/mol
LogP3.29
Rot. Bonds3

About (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438217) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438217
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(c1ccc(F)cc1)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C19H21FN2O3/c1-12-11-25-18-9-15(19(23)21-24)3-4-16(18)10-22(12)13(2)14-5-7-17(20)8-6-14/h3-9,12-13,24H,10-11H2,1-2H3,(H,21,23)/t12-,13?/m0/s1
InChIKeyYKMFJWDOHRYELV-UEWDXFNNSA-N
XLogP3.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438217) is (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(c1ccc(F)cc1)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C.
What is the InChIKey of (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is YKMFJWDOHRYELV-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-12-11-25-18-9-15(19(23)21-24)3-4-16(18)10-22(12)13(2)14-5-7-17(20)8-6-14/h3-9,12-13,24H,10-11H2,1-2H3,(H,21,23)/t12-,13?/m0/s1.
What are the key properties of (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).