2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C19H24N2O — CID 126463826

IUPAC2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCC1CN(Cc2cccnc2)Cc2ccccc2O1
InChIInChI=1S/C19H24N2O/c1-2-3-9-18-15-21(13-16-7-6-11-20-12-16)14-17-8-4-5-10-19(17)22-18/h4-8,10-12,18H,2-3,9,13-15H2,1H3
InChIKeyVCAOLHPGJPOSBT-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.03
Rot. Bonds5

About 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126463826) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126463826
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCC1CN(Cc2cccnc2)Cc2ccccc2O1
InChIInChI=1S/C19H24N2O/c1-2-3-9-18-15-21(13-16-7-6-11-20-12-16)14-17-8-4-5-10-19(17)22-18/h4-8,10-12,18H,2-3,9,13-15H2,1H3
InChIKeyVCAOLHPGJPOSBT-UHFFFAOYSA-N
XLogP4.03
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216482
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 75382521
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 45175301
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
CID 42439749

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 126463826) is 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCCCC1CN(Cc2cccnc2)Cc2ccccc2O1.
What is the InChIKey of 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VCAOLHPGJPOSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-2-3-9-18-15-21(13-16-7-6-11-20-12-16)14-17-8-4-5-10-19(17)22-18/h4-8,10-12,18H,2-3,9,13-15H2,1H3.
What are the key properties of 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 296.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126463826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).