3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C20H20BrN3O2 — CID 6538760

IUPAC3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESNCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H20BrN3O2/c21-12-3-6-17-15(9-12)16-11-19(25)23-18-10-13(26-8-2-1-7-22)4-5-14(18)20(16)24-17/h3-6,9-10,24H,1-2,7-8,11,22H2,(H,23,25)
InChIKeyMAQBOTRSBYDGOL-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.21
Rot. Bonds5

About 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 6538760) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID6538760
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESNCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H20BrN3O2/c21-12-3-6-17-15(9-12)16-11-19(25)23-18-10-13(26-8-2-1-7-22)4-5-14(18)20(16)24-17/h3-6,9-10,24H,1-2,7-8,11,22H2,(H,23,25)
InChIKeyMAQBOTRSBYDGOL-UHFFFAOYSA-N
XLogP4.21
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 6538760) is 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is NCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is MAQBOTRSBYDGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-12-3-6-17-15(9-12)16-11-19(25)23-18-10-13(26-8-2-1-7-22)4-5-14(18)20(16)24-17/h3-6,9-10,24H,1-2,7-8,11,22H2,(H,23,25).
What are the key properties of 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 414.30 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutoxy)-9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 6538760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).