2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one

C21H26N4O2 — CID 90644189

IUPAC2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one
SMILESCN(C)C1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
InChIInChI=1S/C21H26N4O2/c1-23(2)15-8-10-25(11-9-15)21(27)18-12-14-13-22-20(26)17-7-5-4-6-16(17)19(14)24(18)3/h4-7,12,15H,8-11,13H2,1-3H3,(H,22,26)
InChIKeyFJZCSVBGUDNLRP-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.10
Rot. Bonds2

About 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one

2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one (PubChem CID 90644189) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one
PubChem CID90644189
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one
SMILESCN(C)C1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
InChIInChI=1S/C21H26N4O2/c1-23(2)15-8-10-25(11-9-15)21(27)18-12-14-13-22-20(26)17-7-5-4-6-16(17)19(14)24(18)3/h4-7,12,15H,8-11,13H2,1-3H3,(H,22,26)
InChIKeyFJZCSVBGUDNLRP-UHFFFAOYSA-N
XLogP2.10
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one?
The IUPAC name of 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one (CID 90644189) is 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one is CN(C)C1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1.
What is the InChIKey of 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one?
The InChIKey is FJZCSVBGUDNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-23(2)15-8-10-25(11-9-15)21(27)18-12-14-13-22-20(26)17-7-5-4-6-16(17)19(14)24(18)3/h4-7,12,15H,8-11,13H2,1-3H3,(H,22,26).
What are the key properties of 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one?
2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one has a molecular weight of 366.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one is sourced from PubChem (CID 90644189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).