11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

C24H30N4O2 — CID 70384038

IUPAC11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2N(C(=O)CCCCCC2CCCCCN2)c2ncccc21
InChIInChI=1S/C24H30N4O2/c29-22(15-5-1-3-10-18-11-4-2-8-16-25-18)28-21-14-7-6-13-20(21)27-24(30)19-12-9-17-26-23(19)28/h6-7,9,12-14,17-18,25H,1-5,8,10-11,15-16H2,(H,27,30)
InChIKeyYYESMEWOTACLLY-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.79
Rot. Bonds6

About 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 70384038) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID70384038
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2N(C(=O)CCCCCC2CCCCCN2)c2ncccc21
InChIInChI=1S/C24H30N4O2/c29-22(15-5-1-3-10-18-11-4-2-8-16-25-18)28-21-14-7-6-13-20(21)27-24(30)19-12-9-17-26-23(19)28/h6-7,9,12-14,17-18,25H,1-5,8,10-11,15-16H2,(H,27,30)
InChIKeyYYESMEWOTACLLY-UHFFFAOYSA-N
XLogP4.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
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-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (CID 70384038) is 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2N(C(=O)CCCCCC2CCCCCN2)c2ncccc21.
What is the InChIKey of 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is YYESMEWOTACLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-22(15-5-1-3-10-18-11-4-2-8-16-25-18)28-21-14-7-6-13-20(21)27-24(30)19-12-9-17-26-23(19)28/h6-7,9,12-14,17-18,25H,1-5,8,10-11,15-16H2,(H,27,30).
What are the key properties of 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 406.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 70384038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).