3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C23H25FN2O5 — CID 122439459

IUPAC3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2c2cccc(F)c2)CCOCC1
InChIInChI=1S/C23H25FN2O5/c1-23(7-9-30-10-8-23)22(28)26-13-17-6-5-16(21(27)25-29)12-20(17)31-14-19(26)15-3-2-4-18(24)11-15/h2-6,11-12,19,29H,7-10,13-14H2,1H3,(H,25,27)
InChIKeyDIXZXCJVVDIDPP-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.22
Rot. Bonds3

About 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122439459) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122439459
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2c2cccc(F)c2)CCOCC1
InChIInChI=1S/C23H25FN2O5/c1-23(7-9-30-10-8-23)22(28)26-13-17-6-5-16(21(27)25-29)12-20(17)31-14-19(26)15-3-2-4-18(24)11-15/h2-6,11-12,19,29H,7-10,13-14H2,1H3,(H,25,27)
InChIKeyDIXZXCJVVDIDPP-UHFFFAOYSA-N
XLogP3.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439509
N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440273
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439485
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122439459) is 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2c2cccc(F)c2)CCOCC1.
What is the InChIKey of 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is DIXZXCJVVDIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-23(7-9-30-10-8-23)22(28)26-13-17-6-5-16(21(27)25-29)12-20(17)31-14-19(26)15-3-2-4-18(24)11-15/h2-6,11-12,19,29H,7-10,13-14H2,1H3,(H,25,27).
What are the key properties of 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122439459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).