(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C24H27FN5O3+ — CID 91431201

IUPAC(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O)C(N)=O
InChIInChI=1S/C24H26FN5O3/c1-15-3-2-10-30(15,24(26)32)14-17-13-28(12-16-4-6-18(25)7-5-16)20-11-27-22-19(21(17)20)8-9-29(33)23(22)31/h4-7,11,13,15,33H,2-3,8-10,12,14H2,1H3,(H-,26,32)/p+1/t15-,30?/m1/s1
InChIKeyZMLZZRDHOKNFPM-BBUZXQMBSA-O
MW452.51 g/mol
LogP3.19
Rot. Bonds4

About (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91431201) has the molecular formula C24H27FN5O3+ and a molecular weight of 452.51 g/mol. Its IUPAC name is (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91431201
Molecular FormulaC24H27FN5O3+
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O)C(N)=O
InChIInChI=1S/C24H26FN5O3/c1-15-3-2-10-30(15,24(26)32)14-17-13-28(12-16-4-6-18(25)7-5-16)20-11-27-22-19(21(17)20)8-9-29(33)23(22)31/h4-7,11,13,15,33H,2-3,8-10,12,14H2,1H3,(H-,26,32)/p+1/t15-,30?/m1/s1
InChIKeyZMLZZRDHOKNFPM-BBUZXQMBSA-O
XLogP3.19
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(hydroxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869228
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(methylaminomethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437771
1-[[cyclopropylmethyl(methyl)amino]methyl]-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239073
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(morpholin-4-ylmethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869250
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869212
N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
CID 91528872
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869242
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869256
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
CID 53237942
(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437766
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-[methyl(pyridin-2-ylmethyl)amino]propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869273
3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 89364107

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91431201) is (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O)C(N)=O.
What is the InChIKey of (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is ZMLZZRDHOKNFPM-BBUZXQMBSA-O. The full InChI is InChI=1S/C24H26FN5O3/c1-15-3-2-10-30(15,24(26)32)14-17-13-28(12-16-4-6-18(25)7-5-16)20-11-27-22-19(21(17)20)8-9-29(33)23(22)31/h4-7,11,13,15,33H,2-3,8-10,12,14H2,1H3,(H-,26,32)/p+1/t15-,30?/m1/s1.
What are the key properties of (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91431201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).