2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C24H26N4O3 — CID 24772196

IUPAC2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C24H26N4O3/c29-22-19-4-1-3-16-9-13-28(20(15-26-22)21(16)19)24(31)18-7-5-17(6-8-18)23(30)27-12-2-10-25-11-14-27/h1,3-8,20,25H,2,9-15H2,(H,26,29)
InChIKeyNQXJBTPJJMSCCJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.61
Rot. Bonds2

About 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772196) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772196
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C24H26N4O3/c29-22-19-4-1-3-16-9-13-28(20(15-26-22)21(16)19)24(31)18-7-5-17(6-8-18)23(30)27-12-2-10-25-11-14-27/h1,3-8,20,25H,2,9-15H2,(H,26,29)
InChIKeyNQXJBTPJJMSCCJ-UHFFFAOYSA-N
XLogP1.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772196) is 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is O=C1NCC2c3c(cccc31)CCN2C(=O)c1ccc(C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is NQXJBTPJJMSCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-22-19-4-1-3-16-9-13-28(20(15-26-22)21(16)19)24(31)18-7-5-17(6-8-18)23(30)27-12-2-10-25-11-14-27/h1,3-8,20,25H,2,9-15H2,(H,26,29).
What are the key properties of 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 418.50 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).