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

C31H33N3O3 — CID 45197720

IUPAC3-(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
SMILESCN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CC(c1ccccc1)c1ccco1)CCO2
InChIInChI=1S/C31H33N3O3/c1-33(16-14-27-10-5-6-15-32-27)22-24-12-13-29-26(20-24)23-34(17-19-37-29)31(35)21-28(30-11-7-18-36-30)25-8-3-2-4-9-25/h2-13,15,18,20,28H,14,16-17,19,21-23H2,1H3
InChIKeyRLYYDKBHIIGWAF-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.29
Rot. Bonds9

About 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

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 (PubChem CID 45197720) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID45197720
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name3-(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
SMILESCN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CC(c1ccccc1)c1ccco1)CCO2
InChIInChI=1S/C31H33N3O3/c1-33(16-14-27-10-5-6-15-32-27)22-24-12-13-29-26(20-24)23-34(17-19-37-29)31(35)21-28(30-11-7-18-36-30)25-8-3-2-4-9-25/h2-13,15,18,20,28H,14,16-17,19,21-23H2,1H3
InChIKeyRLYYDKBHIIGWAF-UHFFFAOYSA-N
XLogP5.29
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(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
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
N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249
(3R)-3-(furan-2-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 948351
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-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CC(c1ccccc1)c1ccco1)CCO2.
What is the InChIKey of 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?
The InChIKey is RLYYDKBHIIGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-33(16-14-27-10-5-6-15-32-27)22-24-12-13-29-26(20-24)23-34(17-19-37-29)31(35)21-28(30-11-7-18-36-30)25-8-3-2-4-9-25/h2-13,15,18,20,28H,14,16-17,19,21-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 495.62 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45197720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).