11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C35H35N3O3 — CID 10602639

IUPAC11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)Cc2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2)c2ccccc21
InChIInChI=1S/C35H35N3O3/c39-34(38-32-13-6-4-11-30(32)35(40)36-31-12-5-7-14-33(31)38)25-26-15-17-29(18-16-26)41-24-8-21-37-22-19-28(20-23-37)27-9-2-1-3-10-27/h1-7,9-18,28H,8,19-25H2,(H,36,40)
InChIKeyGPYFJFFSBAUTNH-UHFFFAOYSA-N
MW545.68 g/mol
LogP6.81
Rot. Bonds8

About 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10602639) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10602639
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2N(C(=O)Cc2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2)c2ccccc21
InChIInChI=1S/C35H35N3O3/c39-34(38-32-13-6-4-11-30(32)35(40)36-31-12-5-7-14-33(31)38)25-26-15-17-29(18-16-26)41-24-8-21-37-22-19-28(20-23-37)27-9-2-1-3-10-27/h1-7,9-18,28H,8,19-25H2,(H,36,40)
InChIKeyGPYFJFFSBAUTNH-UHFFFAOYSA-N
XLogP6.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 10602639) is 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2N(C(=O)Cc2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2)c2ccccc21.
What is the InChIKey of 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is GPYFJFFSBAUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c39-34(38-32-13-6-4-11-30(32)35(40)36-31-12-5-7-14-33(31)38)25-26-15-17-29(18-16-26)41-24-8-21-37-22-19-28(20-23-37)27-9-2-1-3-10-27/h1-7,9-18,28H,8,19-25H2,(H,36,40).
What are the key properties of 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 545.68 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10602639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).