6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate

C29H42FNO7 — CID 157387449

IUPAC6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(NC(C)CF)cc3)c2C1.O.[H][H].[H][H]
InChIInChI=1S/C29H36FNO6.H2O.2H2/c1-17(15-30)31-22-5-3-20(4-6-22)23-7-8-26(35)29-24(23)13-19(14-28(29)37)12-21(9-10-32)25(16-33)27(36)11-18(2)34;;;/h3-8,17,19,21,25,31-33,35H,9-16H2,1-2H3;1H2;2*1H
InChIKeyNREJAGGRNKCSHF-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.79
Rot. Bonds13

About 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate

6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate (PubChem CID 157387449) has the molecular formula C29H42FNO7 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate.

Molecular Properties

Compound Name6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate
PubChem CID157387449
Molecular FormulaC29H42FNO7
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(NC(C)CF)cc3)c2C1.O.[H][H].[H][H]
InChIInChI=1S/C29H36FNO6.H2O.2H2/c1-17(15-30)31-22-5-3-20(4-6-22)23-7-8-26(35)29-24(23)13-19(14-28(29)37)12-21(9-10-32)25(16-33)27(36)11-18(2)34;;;/h3-8,17,19,21,25,31-33,35H,9-16H2,1-2H3;1H2;2*1H
InChIKeyNREJAGGRNKCSHF-UHFFFAOYSA-N
XLogP3.79
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate?
The IUPAC name of 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate (CID 157387449) is 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate.
What is the SMILES notation for 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate?
The canonical SMILES for 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(NC(C)CF)cc3)c2C1.O.[H][H].[H][H].
What is the InChIKey of 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate?
The InChIKey is NREJAGGRNKCSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO6.H2O.2H2/c1-17(15-30)31-22-5-3-20(4-6-22)23-7-8-26(35)29-24(23)13-19(14-28(29)37)12-21(9-10-32)25(16-33)27(36)11-18(2)34;;;/h3-8,17,19,21,25,31-33,35H,9-16H2,1-2H3;1H2;2*1H.
What are the key properties of 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate?
6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate has a molecular weight of 535.65 g/mol, XLogP of 3.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate is sourced from PubChem (CID 157387449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).