(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

C32H28N4O5 — CID 139448722

IUPAC(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3COc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28N4O5/c37-30(38)28-21-33(31(39)36-26-16-8-7-11-23(26)22-41-29-18-10-9-17-27(29)36)19-20-34(28)32(40)35(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-18,28H,19-22H2,(H,37,38)/t28-/m0/s1
InChIKeyCIHOEEDWUJZBJJ-NDEPHWFRSA-N
MW548.60 g/mol
LogP5.87
Rot. Bonds3

About (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 139448722) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID139448722
Molecular FormulaC32H28N4O5
Molecular Weight548.60 g/mol
Exact Mass548.21
IUPAC Name(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N2c3ccccc3COc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28N4O5/c37-30(38)28-21-33(31(39)36-26-16-8-7-11-23(26)22-41-29-18-10-9-17-27(29)36)19-20-34(28)32(40)35(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-18,28H,19-22H2,(H,37,38)/t28-/m0/s1
InChIKeyCIHOEEDWUJZBJJ-NDEPHWFRSA-N
XLogP5.87
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid 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 (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (CID 139448722) is (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N2c3ccccc3COc3ccccc32)CCN1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is CIHOEEDWUJZBJJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28N4O5/c37-30(38)28-21-33(31(39)36-26-16-8-7-11-23(26)22-41-29-18-10-9-17-27(29)36)19-20-34(28)32(40)35(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-18,28H,19-22H2,(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).