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

C27H32FN3O4 — CID 50943785

IUPAC2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H32FN3O4/c1-2-11-31(12-3-13-32)27(34)23-16-22-9-8-21(17-24(22)30-25(29)18-23)20-6-4-19(5-7-20)15-26(33)35-14-10-28/h4-9,16-17,32H,2-3,10-15,18H2,1H3,(H2,29,30)
InChIKeyLITHLKFYXXNSJR-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.81
Rot. Bonds11

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

2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943785) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943785
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H32FN3O4/c1-2-11-31(12-3-13-32)27(34)23-16-22-9-8-21(17-24(22)30-25(29)18-23)20-6-4-19(5-7-20)15-26(33)35-14-10-28/h4-9,16-17,32H,2-3,10-15,18H2,1H3,(H2,29,30)
InChIKeyLITHLKFYXXNSJR-UHFFFAOYSA-N
XLogP3.81
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943785) is 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCCF)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is LITHLKFYXXNSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-2-11-31(12-3-13-32)27(34)23-16-22-9-8-21(17-24(22)30-25(29)18-23)20-6-4-19(5-7-20)15-26(33)35-14-10-28/h4-9,16-17,32H,2-3,10-15,18H2,1H3,(H2,29,30).
What are the key properties of 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 481.57 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).