1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid

C22H23N3O3 — CID 11603262

IUPAC1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)CC1
InChIInChI=1S/C22H23N3O3/c26-21(27)22(9-10-22)15-24-11-13-25(14-12-24)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)23-20/h1-8H,9-15H2,(H,26,27)
InChIKeyCLMNGQAOOQOMON-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.35
Rot. Bonds3

About 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid

1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 11603262) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID11603262
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)CC1
InChIInChI=1S/C22H23N3O3/c26-21(27)22(9-10-22)15-24-11-13-25(14-12-24)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)23-20/h1-8H,9-15H2,(H,26,27)
InChIKeyCLMNGQAOOQOMON-UHFFFAOYSA-N
XLogP3.35
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
CID 42688192
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
CID 67943518
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid (CID 11603262) is 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)CC1.
What is the InChIKey of 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CLMNGQAOOQOMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-21(27)22(9-10-22)15-24-11-13-25(14-12-24)20-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)23-20/h1-8H,9-15H2,(H,26,27).
What are the key properties of 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid?
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11603262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).