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

C25H21FNNaO4 — CID 169446474

IUPACsodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12.[Na+]
InChIInChI=1S/C25H22FNO4.Na/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);/q;+1/p-1/t15-,22+;/m1./s1
InChIKeyXZPFMVDCGZBIAB-GYOOIPBJSA-M
MW441.43 g/mol
LogP0.49
Rot. Bonds6

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

sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate (PubChem CID 169446474) has the molecular formula C25H21FNNaO4 and a molecular weight of 441.43 g/mol. Its IUPAC name is sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate.

Molecular Properties

Compound Namesodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate
PubChem CID169446474
Molecular FormulaC25H21FNNaO4
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Namesodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12.[Na+]
InChIInChI=1S/C25H22FNO4.Na/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);/q;+1/p-1/t15-,22+;/m1./s1
InChIKeyXZPFMVDCGZBIAB-GYOOIPBJSA-M
XLogP0.49
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate?
The IUPAC name of sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate (CID 169446474) is sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate.
What is the SMILES notation for sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate?
The canonical SMILES for sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate is O=C([O-])C[C@H](O)C[C@H](O)c1cc2c(C3CC3)nc3ccccc3c2c2ccc(F)cc12.[Na+].
What is the InChIKey of sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate?
The InChIKey is XZPFMVDCGZBIAB-GYOOIPBJSA-M. The full InChI is InChI=1S/C25H22FNO4.Na/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);/q;+1/p-1/t15-,22+;/m1./s1.
What are the key properties of sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate?
sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate has a molecular weight of 441.43 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5S)-5-(6-cyclopropyl-10-fluorobenzo[k]phenanthridin-8-yl)-3,5-dihydroxypentanoate is sourced from PubChem (CID 169446474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).