3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H27ClN4O2 — CID 70415412

IUPAC3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C26H27ClN4O2/c1-26(24-7-4-12-30(24)22-9-8-19(27)15-18(22)16-33-26)17-29-13-10-20(11-14-29)31-23-6-3-2-5-21(23)28-25(31)32/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3,(H,28,32)
InChIKeyPLIQXYYGMDAROD-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.86
Rot. Bonds3

About 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 70415412) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID70415412
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C26H27ClN4O2/c1-26(24-7-4-12-30(24)22-9-8-19(27)15-18(22)16-33-26)17-29-13-10-20(11-14-29)31-23-6-3-2-5-21(23)28-25(31)32/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3,(H,28,32)
InChIKeyPLIQXYYGMDAROD-UHFFFAOYSA-N
XLogP4.86
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

(E)-but-2-enedioic acid;3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 14171586
6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57105046
3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57269199
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
3-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168464
3-[1-[[4-(6-chloro-2-phenyl-4H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69419923
2,5-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428849
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
3-[1-[(2-methylcyclopropyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968394
6-fluoro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57303494
3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 60504562

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 70415412) is 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2cc(Cl)ccc2-n2cccc21.
What is the InChIKey of 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PLIQXYYGMDAROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-26(24-7-4-12-30(24)22-9-8-19(27)15-18(22)16-33-26)17-29-13-10-20(11-14-29)31-23-6-3-2-5-21(23)28-25(31)32/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3,(H,28,32).
What are the key properties of 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 462.98 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(8-chloro-4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70415412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).