(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C18H17F3N2O3 — CID 138555737

IUPAC(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@@H]1COc2cc(C(=O)NO)ccc2CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-11-10-26-16-8-12(17(24)22-25)2-3-13(16)9-23(11)15-6-4-14(5-7-15)18(19,20)21/h2-8,11,25H,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyCIEJCRLLSOLQAZ-LLVKDONJSA-N
MW366.34 g/mol
LogP3.61
Rot. Bonds2

About (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138555737) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138555737
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@@H]1COc2cc(C(=O)NO)ccc2CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-11-10-26-16-8-12(17(24)22-25)2-3-13(16)9-23(11)15-6-4-14(5-7-15)18(19,20)21/h2-8,11,25H,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyCIEJCRLLSOLQAZ-LLVKDONJSA-N
XLogP3.61
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.61
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 (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138555737) is (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@@H]1COc2cc(C(=O)NO)ccc2CN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is CIEJCRLLSOLQAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-11-10-26-16-8-12(17(24)22-25)2-3-13(16)9-23(11)15-6-4-14(5-7-15)18(19,20)21/h2-8,11,25H,9-10H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 366.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138555737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).