4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one

C30H36F2N2O2 — CID 58075903

IUPAC4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one
SMILESNC(CCCCCc1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H36F2N2O2/c31-25-14-15-27(32)24(19-25)20-26(33)13-6-2-5-8-21-11-7-12-23(16-21)18-29(35)30(36)28(34)17-22-9-3-1-4-10-22/h1,3-4,7,9-12,14-16,19,26,28,30,36H,2,5-6,8,13,17-18,20,33-34H2
InChIKeyKWGXKFOUCQQYKU-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.68
Rot. Bonds14

About 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one

4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one (PubChem CID 58075903) has the molecular formula C30H36F2N2O2 and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one.

Molecular Properties

Compound Name4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one
PubChem CID58075903
Molecular FormulaC30H36F2N2O2
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one
SMILESNC(CCCCCc1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H36F2N2O2/c31-25-14-15-27(32)24(19-25)20-26(33)13-6-2-5-8-21-11-7-12-23(16-21)18-29(35)30(36)28(34)17-22-9-3-1-4-10-22/h1,3-4,7,9-12,14-16,19,26,28,30,36H,2,5-6,8,13,17-18,20,33-34H2
InChIKeyKWGXKFOUCQQYKU-UHFFFAOYSA-N
XLogP4.68
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one?
The IUPAC name of 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one (CID 58075903) is 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one.
What is the SMILES notation for 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one?
The canonical SMILES for 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one is NC(CCCCCc1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F.
What is the InChIKey of 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one?
The InChIKey is KWGXKFOUCQQYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O2/c31-25-14-15-27(32)24(19-25)20-26(33)13-6-2-5-8-21-11-7-12-23(16-21)18-29(35)30(36)28(34)17-22-9-3-1-4-10-22/h1,3-4,7,9-12,14-16,19,26,28,30,36H,2,5-6,8,13,17-18,20,33-34H2.
What are the key properties of 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one?
4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one has a molecular weight of 494.63 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one is sourced from PubChem (CID 58075903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).