3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C28H30FN5O2 — CID 42483506

IUPAC3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CCO2
InChIInChI=1S/C28H30FN5O2/c1-33(13-11-23-4-2-3-12-30-23)18-20-5-8-26-21(16-20)19-34(14-15-36-26)28(35)10-9-27-31-24-7-6-22(29)17-25(24)32-27/h2-8,12,16-17H,9-11,13-15,18-19H2,1H3,(H,31,32)
InChIKeyHOVSPQLUTSRHNV-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.13
Rot. Bonds8

About 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 42483506) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID42483506
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CCO2
InChIInChI=1S/C28H30FN5O2/c1-33(13-11-23-4-2-3-12-30-23)18-20-5-8-26-21(16-20)19-34(14-15-36-26)28(35)10-9-27-31-24-7-6-22(29)17-25(24)32-27/h2-8,12,16-17H,9-11,13-15,18-19H2,1H3,(H,31,32)
InChIKeyHOVSPQLUTSRHNV-UHFFFAOYSA-N
XLogP4.13
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756230
3-(furan-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
CID 45197720
N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
N-methyl-3-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91910056
N-methyl-N-[[4-(4-pyrazol-1-ylbutan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-pyridin-2-ylethanamine
CID 126465656
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72897161
2-(2,6-difluorophenyl)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 118755354
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72925601
7-fluoro-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1H-quinolin-2-one
CID 56723183
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 42483506) is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CCO2.
What is the InChIKey of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is HOVSPQLUTSRHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-33(13-11-23-4-2-3-12-30-23)18-20-5-8-26-21(16-20)19-34(14-15-36-26)28(35)10-9-27-31-24-7-6-22(29)17-25(24)32-27/h2-8,12,16-17H,9-11,13-15,18-19H2,1H3,(H,31,32).
What are the key properties of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 487.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 42483506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).