(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid

C25H22FNO4 — CID 125314534

IUPAC(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12
InChIInChI=1S/C25H22FNO4/c26-14-7-8-16-18(9-14)19(22(29)10-15(28)11-23(30)31)12-20-24(16)17-3-1-2-4-21(17)27-25(20)13-5-6-13/h1-4,7-9,12-13,15,22,28-29H,5-6,10-11H2,(H,30,31)/t15-,22+/m1/s1
InChIKeyJEAIZQYPWPSXQH-QRQCRPRQSA-N
MW419.45 g/mol
LogP4.82
Rot. Bonds6

About (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid

(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid (PubChem CID 125314534) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid
PubChem CID125314534
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12
InChIInChI=1S/C25H22FNO4/c26-14-7-8-16-18(9-14)19(22(29)10-15(28)11-23(30)31)12-20-24(16)17-3-1-2-4-21(17)27-25(20)13-5-6-13/h1-4,7-9,12-13,15,22,28-29H,5-6,10-11H2,(H,30,31)/t15-,22+/m1/s1
InChIKeyJEAIZQYPWPSXQH-QRQCRPRQSA-N
XLogP4.82
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid?
The IUPAC name of (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid (CID 125314534) is (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid.
What is the SMILES notation for (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid?
The canonical SMILES for (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid is O=C(O)C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12.
What is the InChIKey of (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid?
The InChIKey is JEAIZQYPWPSXQH-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-14-7-8-16-18(9-14)19(22(29)10-15(28)11-23(30)31)12-20-24(16)17-3-1-2-4-21(17)27-25(20)13-5-6-13/h1-4,7-9,12-13,15,22,28-29H,5-6,10-11H2,(H,30,31)/t15-,22+/m1/s1.
What are the key properties of (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid?
(3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid has a molecular weight of 419.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoic acid is sourced from PubChem (CID 125314534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).