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

C24H31FN2O2 — CID 67161776

IUPAC1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(F)(C(O)Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C24H31FN2O2/c1-2-23(29)27-14-10-24(25,11-15-27)22(28)17-18-6-7-19-8-12-26(21-4-3-5-21)13-9-20(19)16-18/h3-7,16,22,28H,2,8-15,17H2,1H3
InChIKeyZLPHUUTUSAYRDJ-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.18
Rot. Bonds5

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

1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-one (PubChem CID 67161776) 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-1-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-1-one
PubChem CID67161776
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-1-one
SMILESCCC(=O)N1CCC(F)(C(O)Cc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C24H31FN2O2/c1-2-23(29)27-14-10-24(25,11-15-27)22(28)17-18-6-7-19-8-12-26(21-4-3-5-21)13-9-20(19)16-18/h3-7,16,22,28H,2,8-15,17H2,1H3
InChIKeyZLPHUUTUSAYRDJ-UHFFFAOYSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-1-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-1-one (CID 67161776) is 1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-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-1-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-1-one is CCC(=O)N1CCC(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-1-one?
The InChIKey is ZLPHUUTUSAYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-2-23(29)27-14-10-24(25,11-15-27)22(28)17-18-6-7-19-8-12-26(21-4-3-5-21)13-9-20(19)16-18/h3-7,16,22,28H,2,8-15,17H2,1H3.
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-1-one?
1-[4-[2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-one has a molecular weight of 398.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-1-one is sourced from PubChem (CID 67161776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).