3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine

C30H22Cl2N4O2 — CID 131698896

IUPAC3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESClc1cc2c(c(N3CCN(c4cc(Cl)cc5c4Oc4ccccc4C=N5)CC3)c1)Oc1ccccc1C=N2
InChIInChI=1S/C30H22Cl2N4O2/c31-21-13-23-29(37-27-7-3-1-5-19(27)17-33-23)25(15-21)35-9-11-36(12-10-35)26-16-22(32)14-24-30(26)38-28-8-4-2-6-20(28)18-34-24/h1-8,13-18H,9-12H2
InChIKeyYBLBURVJDHLXEG-UHFFFAOYSA-N
MW541.44 g/mol
LogP8.03
Rot. Bonds2

About 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine

3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 131698896) has the molecular formula C30H22Cl2N4O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID131698896
Molecular FormulaC30H22Cl2N4O2
Molecular Weight541.44 g/mol
Exact Mass540.11
IUPAC Name3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESClc1cc2c(c(N3CCN(c4cc(Cl)cc5c4Oc4ccccc4C=N5)CC3)c1)Oc1ccccc1C=N2
InChIInChI=1S/C30H22Cl2N4O2/c31-21-13-23-29(37-27-7-3-1-5-19(27)17-33-23)25(15-21)35-9-11-36(12-10-35)26-16-22(32)14-24-30(26)38-28-8-4-2-6-20(28)18-34-24/h1-8,13-18H,9-12H2
InChIKeyYBLBURVJDHLXEG-UHFFFAOYSA-N
XLogP8.03
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 131698896) is 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine is Clc1cc2c(c(N3CCN(c4cc(Cl)cc5c4Oc4ccccc4C=N5)CC3)c1)Oc1ccccc1C=N2.
What is the InChIKey of 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is YBLBURVJDHLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N4O2/c31-21-13-23-29(37-27-7-3-1-5-19(27)17-33-23)25(15-21)35-9-11-36(12-10-35)26-16-22(32)14-24-30(26)38-28-8-4-2-6-20(28)18-34-24/h1-8,13-18H,9-12H2.
What are the key properties of 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine?
3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 541.44 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(3-chlorobenzo[b][1,4]benzoxazepin-1-yl)piperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 131698896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).