3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide

C23H21FN4O3 — CID 87448819

IUPAC3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](C)O)cc1Nc1nc2ccc(F)cc2c2c[nH]c(=O)cc12
InChIInChI=1S/C23H21FN4O3/c1-12-3-4-14(23(31)26-10-13(2)29)7-20(12)28-22-17-9-21(30)25-11-18(17)16-8-15(24)5-6-19(16)27-22/h3-9,11,13,29H,10H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyPSFHPSNDGBKEMX-CYBMUJFWSA-N
MW420.44 g/mol
LogP3.38
Rot. Bonds5

About 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide

3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide (PubChem CID 87448819) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide
PubChem CID87448819
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](C)O)cc1Nc1nc2ccc(F)cc2c2c[nH]c(=O)cc12
InChIInChI=1S/C23H21FN4O3/c1-12-3-4-14(23(31)26-10-13(2)29)7-20(12)28-22-17-9-21(30)25-11-18(17)16-8-15(24)5-6-19(16)27-22/h3-9,11,13,29H,10H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)/t13-/m1/s1
InChIKeyPSFHPSNDGBKEMX-CYBMUJFWSA-N
XLogP3.38
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(2-hydroxypropyl)-2-methylquinoline-4-carboxamide
CID 110489253
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25227126
3-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylbenzamide
CID 110888781
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
CID 58806154
N-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylquinoline-6-carboxamide
CID 166339302
N-[(2S)-2-hydroxypropyl]-3-(2-phenylacetyl)-1H-indole-6-carboxamide
CID 139422991
4-bromo-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765
6-fluoro-N-hydroxy-4-methylquinoline-2-carboxamide
CID 82574415
2-(6-fluoroquinolin-2-yl)-N-(2-hydroxypropyl)acetamide
CID 110490409
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822

Frequently Asked Questions

What is the IUPAC name of 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide?
The IUPAC name of 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide (CID 87448819) is 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide?
The canonical SMILES for 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@@H](C)O)cc1Nc1nc2ccc(F)cc2c2c[nH]c(=O)cc12.
What is the InChIKey of 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide?
The InChIKey is PSFHPSNDGBKEMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-12-3-4-14(23(31)26-10-13(2)29)7-20(12)28-22-17-9-21(30)25-11-18(17)16-8-15(24)5-6-19(16)27-22/h3-9,11,13,29H,10H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)/t13-/m1/s1.
What are the key properties of 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide?
3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide has a molecular weight of 420.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide is sourced from PubChem (CID 87448819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).