4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one

C27H34FNO — CID 123554422

IUPAC4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one
SMILESCC1=CN=C(Cc2ccc(F)cc2)C2=C(CCC(CC(=O)CCC3CCCC3)C2)C1
InChIInChI=1S/C27H34FNO/c1-19-14-23-10-6-22(15-25(30)13-9-20-4-2-3-5-20)16-26(23)27(29-18-19)17-21-7-11-24(28)12-8-21/h7-8,11-12,18,20,22H,2-6,9-10,13-17H2,1H3
InChIKeyIREGGZIJMCIBJS-UHFFFAOYSA-N
MW407.57 g/mol
LogP7.14
Rot. Bonds7

About 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one

4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one (PubChem CID 123554422) has the molecular formula C27H34FNO and a molecular weight of 407.57 g/mol. Its IUPAC name is 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one.

Molecular Properties

Compound Name4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one
PubChem CID123554422
Molecular FormulaC27H34FNO
Molecular Weight407.57 g/mol
Exact Mass407.26
IUPAC Name4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one
SMILESCC1=CN=C(Cc2ccc(F)cc2)C2=C(CCC(CC(=O)CCC3CCCC3)C2)C1
InChIInChI=1S/C27H34FNO/c1-19-14-23-10-6-22(15-25(30)13-9-20-4-2-3-5-20)16-26(23)27(29-18-19)17-21-7-11-24(28)12-8-21/h7-8,11-12,18,20,22H,2-6,9-10,13-17H2,1H3
InChIKeyIREGGZIJMCIBJS-UHFFFAOYSA-N
XLogP7.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one?
The IUPAC name of 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one (CID 123554422) is 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one.
What is the SMILES notation for 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one?
The canonical SMILES for 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one is CC1=CN=C(Cc2ccc(F)cc2)C2=C(CCC(CC(=O)CCC3CCCC3)C2)C1.
What is the InChIKey of 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one?
The InChIKey is IREGGZIJMCIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO/c1-19-14-23-10-6-22(15-25(30)13-9-20-4-2-3-5-20)16-26(23)27(29-18-19)17-21-7-11-24(28)12-8-21/h7-8,11-12,18,20,22H,2-6,9-10,13-17H2,1H3.
What are the key properties of 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one?
4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one has a molecular weight of 407.57 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1-[1-[(4-fluorophenyl)methyl]-4-methyl-6,7,8,9-tetrahydro-5H-2-benzazepin-8-yl]butan-2-one is sourced from PubChem (CID 123554422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).