5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C34H29N3O7 — CID 23788808

IUPAC5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H29N3O7/c1-22(8-6-7-19-38)34(41)27-20-25(37(42)43)17-18-28(27)35(33(34)40)21-23-13-15-24(16-14-23)36-29-10-3-5-12-31(29)44-30-11-4-2-9-26(30)32(36)39/h2-6,8-18,20,22,38,41H,7,19,21H2,1H3/b8-6+/t22-,34+/m0/s1
InChIKeyAPIRKSLHSXOZFH-JYVDDIBGSA-N
MW591.62 g/mol
LogP5.99
Rot. Bonds8

About 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23788808) has the molecular formula C34H29N3O7 and a molecular weight of 591.62 g/mol. Its IUPAC name is 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23788808
Molecular FormulaC34H29N3O7
Molecular Weight591.62 g/mol
Exact Mass591.20
IUPAC Name5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H29N3O7/c1-22(8-6-7-19-38)34(41)27-20-25(37(42)43)17-18-28(27)35(33(34)40)21-23-13-15-24(16-14-23)36-29-10-3-5-12-31(29)44-30-11-4-2-9-26(30)32(36)39/h2-6,8-18,20,22,38,41H,7,19,21H2,1H3/b8-6+/t22-,34+/m0/s1
InChIKeyAPIRKSLHSXOZFH-JYVDDIBGSA-N
XLogP5.99
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23788808) is 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is APIRKSLHSXOZFH-JYVDDIBGSA-N. The full InChI is InChI=1S/C34H29N3O7/c1-22(8-6-7-19-38)34(41)27-20-25(37(42)43)17-18-28(27)35(33(34)40)21-23-13-15-24(16-14-23)36-29-10-3-5-12-31(29)44-30-11-4-2-9-26(30)32(36)39/h2-6,8-18,20,22,38,41H,7,19,21H2,1H3/b8-6+/t22-,34+/m0/s1.
What are the key properties of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 591.62 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23788808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).