(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate

C25H23NO3 — CID 10667802

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate
SMILESO=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)C1CCCCC1
InChIInChI=1S/C25H23NO3/c27-25(19-12-5-2-6-13-19)29-24-21-15-9-17-26(21)20-14-7-8-16-22(20)28-23(24)18-10-3-1-4-11-18/h1,3-4,7-11,14-17,19H,2,5-6,12-13H2
InChIKeyJCEGGURRCSYYCU-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.82
Rot. Bonds3

About (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate

(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate (PubChem CID 10667802) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate
PubChem CID10667802
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate
SMILESO=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)C1CCCCC1
InChIInChI=1S/C25H23NO3/c27-25(19-12-5-2-6-13-19)29-24-21-15-9-17-26(21)20-14-7-8-16-22(20)28-23(24)18-10-3-1-4-11-18/h1,3-4,7-11,14-17,19H,2,5-6,12-13H2
InChIKeyJCEGGURRCSYYCU-UHFFFAOYSA-N
XLogP5.82
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Pbox-6
CID 9865511
Benzoxazepine analog 1
CID 9798301
Benzothiazepine analog 6
CID 9798976
Benzothiazepine analog 5
CID 9927532
Benzothiazepine analog 3
CID 9950117
Benzothiazepine analog 7
CID 10045805
Benzothiazepine analog 1
CID 10317281
Pbox-15
CID 10202072
Methyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 9902135
Cyclopropyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10872042
Methyl-propyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10992385
Ethyl-carbamic acid 5-p-tolyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 11024810

Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate (CID 10667802) is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate is O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)C1CCCCC1.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate?
The InChIKey is JCEGGURRCSYYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-25(19-12-5-2-6-13-19)29-24-21-15-9-17-26(21)20-14-7-8-16-22(20)28-23(24)18-10-3-1-4-11-18/h1,3-4,7-11,14-17,19H,2,5-6,12-13H2.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate?
(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate has a molecular weight of 385.46 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) cyclohexanecarboxylate is sourced from PubChem (CID 10667802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).