1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C24H30N4O2 — CID 118756065

IUPAC1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2
InChIInChI=1S/C24H30N4O2/c1-24(29,18-26(2)3)20-9-10-22-19(15-20)16-27(13-14-30-22)17-21-7-6-12-28(21)23-8-4-5-11-25-23/h4-12,15,29H,13-14,16-18H2,1-3H3
InChIKeyHVGNCEDIHVQUKW-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.04
Rot. Bonds6

About 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 118756065) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID118756065
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2
InChIInChI=1S/C24H30N4O2/c1-24(29,18-26(2)3)20-9-10-22-19(15-20)16-27(13-14-30-22)17-21-7-6-12-28(21)23-8-4-5-11-25-23/h4-12,15,29H,13-14,16-18H2,1-3H3
InChIKeyHVGNCEDIHVQUKW-UHFFFAOYSA-N
XLogP3.04
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 118756065) is 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CN(C)CC(C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2.
What is the InChIKey of 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is HVGNCEDIHVQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-24(29,18-26(2)3)20-9-10-22-19(15-20)16-27(13-14-30-22)17-21-7-6-12-28(21)23-8-4-5-11-25-23/h4-12,15,29H,13-14,16-18H2,1-3H3.
What are the key properties of 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 406.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 118756065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).