5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide

C25H25FN6O3 — CID 167179139

IUPAC5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3cc(F)ccc34)[C@@H](CO)C2)cn1
InChIInChI=1S/C25H25FN6O3/c1-27-25(35)21-5-3-17(11-28-21)32-7-6-31(18(13-32)14-33)12-15-8-22-23(29-10-15)19-4-2-16(26)9-20(19)24(34)30-22/h2-5,8-11,18,33H,6-7,12-14H2,1H3,(H,27,35)(H,30,34)/t18-/m1/s1
InChIKeyAQXDKAVSJWFOTH-GOSISDBHSA-N
MW476.51 g/mol
LogP1.65
Rot. Bonds5

About 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 167179139) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID167179139
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3cc(F)ccc34)[C@@H](CO)C2)cn1
InChIInChI=1S/C25H25FN6O3/c1-27-25(35)21-5-3-17(11-28-21)32-7-6-31(18(13-32)14-33)12-15-8-22-23(29-10-15)19-4-2-16(26)9-20(19)24(34)30-22/h2-5,8-11,18,33H,6-7,12-14H2,1H3,(H,27,35)(H,30,34)/t18-/m1/s1
InChIKeyAQXDKAVSJWFOTH-GOSISDBHSA-N
XLogP1.65
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 167179139) is 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3cc(F)ccc34)[C@@H](CO)C2)cn1.
What is the InChIKey of 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is AQXDKAVSJWFOTH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-27-25(35)21-5-3-17(11-28-21)32-7-6-31(18(13-32)14-33)12-15-8-22-23(29-10-15)19-4-2-16(26)9-20(19)24(34)30-22/h2-5,8-11,18,33H,6-7,12-14H2,1H3,(H,27,35)(H,30,34)/t18-/m1/s1.
What are the key properties of 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 167179139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).