benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate

C26H25N3O3 — CID 42688192

IUPACbenzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C26H25N3O3/c30-26(31-19-20-9-2-1-3-10-20)29-16-8-15-28(17-18-29)25-21-11-4-6-13-23(21)32-24-14-7-5-12-22(24)27-25/h1-7,9-14H,8,15-19H2
InChIKeyQARHJUUUQYVDRS-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.22
Rot. Bonds2

About benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate

benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate (PubChem CID 42688192) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
PubChem CID42688192
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namebenzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C26H25N3O3/c30-26(31-19-20-9-2-1-3-10-20)29-16-8-15-28(17-18-29)25-21-11-4-6-13-23(21)32-24-14-7-5-12-22(24)27-25/h1-7,9-14H,8,15-19H2
InChIKeyQARHJUUUQYVDRS-UHFFFAOYSA-N
XLogP5.22
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
CID 42688377
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248

Frequently Asked Questions

What is the IUPAC name of benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate (CID 42688192) is benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate?
The InChIKey is QARHJUUUQYVDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-26(31-19-20-9-2-1-3-10-20)29-16-8-15-28(17-18-29)25-21-11-4-6-13-23(21)32-24-14-7-5-12-22(24)27-25/h1-7,9-14H,8,15-19H2.
What are the key properties of benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate?
benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 42688192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).