1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one

C24H31FN2O2 — CID 67234616

IUPAC1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(F)(C(O)Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C24H31FN2O2/c1-18(28)17-26-13-9-24(25,10-14-26)23(29)16-19-5-6-20-7-11-27(22-3-2-4-22)12-8-21(20)15-19/h2-6,15,23,29H,7-14,16-17H2,1H3
InChIKeyQCMRIFOSYHEVAS-UHFFFAOYSA-N
MW398.52 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one

1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one (PubChem CID 67234616) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one
PubChem CID67234616
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(F)(C(O)Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C24H31FN2O2/c1-18(28)17-26-13-9-24(25,10-14-26)23(29)16-19-5-6-20-7-11-27(22-3-2-4-22)12-8-21(20)15-19/h2-6,15,23,29H,7-14,16-17H2,1H3
InChIKeyQCMRIFOSYHEVAS-UHFFFAOYSA-N
XLogP2.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one (CID 67234616) is 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one is CC(=O)CN1CCC(F)(C(O)Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one?
The InChIKey is QCMRIFOSYHEVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-18(28)17-26-13-9-24(25,10-14-26)23(29)16-19-5-6-20-7-11-27(22-3-2-4-22)12-8-21(20)15-19/h2-6,15,23,29H,7-14,16-17H2,1H3.
What are the key properties of 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one?
1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one has a molecular weight of 398.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-2-one is sourced from PubChem (CID 67234616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).