2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid

C27H32FN3O4 — CID 123152168

IUPAC2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H32FN3O4/c1-2-12-31(13-3-14-32)26(33)22-15-21-9-8-20(16-24(21)30-25(29)17-22)18-4-6-19(7-5-18)23(10-11-28)27(34)35/h4-9,15-16,23,32H,2-3,10-14,17H2,1H3,(H2,29,30)(H,34,35)
InChIKeyPCSAUQFGWMIQJM-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.28
Rot. Bonds11

About 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid

2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid (PubChem CID 123152168) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid.

Molecular Properties

Compound Name2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
PubChem CID123152168
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H32FN3O4/c1-2-12-31(13-3-14-32)26(33)22-15-21-9-8-20(16-24(21)30-25(29)17-22)18-4-6-19(7-5-18)23(10-11-28)27(34)35/h4-9,15-16,23,32H,2-3,10-14,17H2,1H3,(H2,29,30)(H,34,35)
InChIKeyPCSAUQFGWMIQJM-UHFFFAOYSA-N
XLogP4.28
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The IUPAC name of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid (CID 123152168) is 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid.
What is the SMILES notation for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The canonical SMILES for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The InChIKey is PCSAUQFGWMIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-2-12-31(13-3-14-32)26(33)22-15-21-9-8-20(16-24(21)30-25(29)17-22)18-4-6-19(7-5-18)23(10-11-28)27(34)35/h4-9,15-16,23,32H,2-3,10-14,17H2,1H3,(H2,29,30)(H,34,35).
What are the key properties of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid is sourced from PubChem (CID 123152168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).