2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone

C25H24N4O — CID 130317895

IUPAC2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
SMILESO=C(Cn1cccc1)N1c2ccccc2CCc2ccc(NCn3cccc3)cc21
InChIInChI=1S/C25H24N4O/c30-25(18-27-13-3-4-14-27)29-23-8-2-1-7-20(23)9-10-21-11-12-22(17-24(21)29)26-19-28-15-5-6-16-28/h1-8,11-17,26H,9-10,18-19H2
InChIKeyDROOEVJICUXRSD-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.82
Rot. Bonds5

About 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone

2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone (PubChem CID 130317895) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone.

Molecular Properties

Compound Name2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
PubChem CID130317895
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
SMILESO=C(Cn1cccc1)N1c2ccccc2CCc2ccc(NCn3cccc3)cc21
InChIInChI=1S/C25H24N4O/c30-25(18-27-13-3-4-14-27)29-23-8-2-1-7-20(23)9-10-21-11-12-22(17-24(21)29)26-19-28-15-5-6-16-28/h1-8,11-17,26H,9-10,18-19H2
InChIKeyDROOEVJICUXRSD-UHFFFAOYSA-N
XLogP4.82
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127027107
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
CID 130318043
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]butanamide
CID 130314352
bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride
CID 126465889
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-piperidin-1-ylethanone
CID 130314342

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The IUPAC name of 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone (CID 130317895) is 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone.
What is the SMILES notation for 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The canonical SMILES for 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone is O=C(Cn1cccc1)N1c2ccccc2CCc2ccc(NCn3cccc3)cc21.
What is the InChIKey of 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
The InChIKey is DROOEVJICUXRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c30-25(18-27-13-3-4-14-27)29-23-8-2-1-7-20(23)9-10-21-11-12-22(17-24(21)29)26-19-28-15-5-6-16-28/h1-8,11-17,26H,9-10,18-19H2.
What are the key properties of 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone?
2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone is sourced from PubChem (CID 130317895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).