(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C22H21N3O3 — CID 172798618

IUPAC(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(Cc1ccncc1)C2
InChIInChI=1S/C22H21N3O3/c26-22(24-27)18-6-7-19-14-25(13-16-8-10-23-11-9-16)20(15-28-21(19)12-18)17-4-2-1-3-5-17/h1-12,20,27H,13-15H2,(H,24,26)/t20-/m1/s1
InChIKeyQNVLSWMLXOVUQV-HXUWFJFHSA-N
MW375.43 g/mol
LogP3.34
Rot. Bonds4

About (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 172798618) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID172798618
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(Cc1ccncc1)C2
InChIInChI=1S/C22H21N3O3/c26-22(24-27)18-6-7-19-14-25(13-16-8-10-23-11-9-16)20(15-28-21(19)12-18)17-4-2-1-3-5-17/h1-12,20,27H,13-15H2,(H,24,26)/t20-/m1/s1
InChIKeyQNVLSWMLXOVUQV-HXUWFJFHSA-N
XLogP3.34
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.34
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'}

Analyze (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439485
(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439482
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821
(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 161473935
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 172798618) is (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OC[C@H](c1ccccc1)N(Cc1ccncc1)C2.
What is the InChIKey of (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is QNVLSWMLXOVUQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-22(24-27)18-6-7-19-14-25(13-16-8-10-23-11-9-16)20(15-28-21(19)12-18)17-4-2-1-3-5-17/h1-12,20,27H,13-15H2,(H,24,26)/t20-/m1/s1.
What are the key properties of (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-phenyl-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 172798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).