1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one

C24H29FN2O2 — CID 70026761

IUPAC1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one
SMILESO=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1cccc(F)c1)CCO2
InChIInChI=1S/C24H29FN2O2/c25-22-3-1-2-19(14-22)16-27-12-13-29-24-7-5-20(15-21(24)17-27)23(28)6-4-18-8-10-26-11-9-18/h1-3,5,7,14-15,18,26H,4,6,8-13,16-17H2
InChIKeyABWVZJIAPXJPRJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one

1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 70026761) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one
PubChem CID70026761
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one
SMILESO=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1cccc(F)c1)CCO2
InChIInChI=1S/C24H29FN2O2/c25-22-3-1-2-19(14-22)16-27-12-13-29-24-7-5-20(15-21(24)17-27)23(28)6-4-18-8-10-26-11-9-18/h1-3,5,7,14-15,18,26H,4,6,8-13,16-17H2
InChIKeyABWVZJIAPXJPRJ-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 139815086
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 18620913
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 22980118
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one
CID 22980160
3-[1-[2-(diethylamino)ethyl]piperidin-4-yl]-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one
CID 18620976
6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
CID 53320880
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 18620917

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one (CID 70026761) is 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one is O=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1cccc(F)c1)CCO2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is ABWVZJIAPXJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-22-3-1-2-19(14-22)16-27-12-13-29-24-7-5-20(15-21(24)17-27)23(28)6-4-18-8-10-26-11-9-18/h1-3,5,7,14-15,18,26H,4,6,8-13,16-17H2.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one?
1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 70026761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).