7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

C30H30F7N7O5 — CID 59028075

IUPAC7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C(=O)CN=[N+]=[N-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12
InChIInChI=1S/C30H30F7N7O5/c1-15-7-19(49-30(35,36)37)6-5-18(15)9-39-28(47)21-13-43(14-29(32,33)34)24-20(26(21)46)8-22(31)25(27(24)48-4)42-11-16(2)44(17(3)12-42)23(45)10-40-41-38/h5-8,13,16-17H,9-12,14H2,1-4H3,(H,39,47)/t16-,17+
InChIKeyWABSRQFVHNNKAG-CALCHBBNSA-N
MW701.60 g/mol
LogP5.58
Rot. Bonds9

About 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (PubChem CID 59028075) has the molecular formula C30H30F7N7O5 and a molecular weight of 701.60 g/mol. Its IUPAC name is 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
PubChem CID59028075
Molecular FormulaC30H30F7N7O5
Molecular Weight701.60 g/mol
Exact Mass701.22
IUPAC Name7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C(=O)CN=[N+]=[N-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12
InChIInChI=1S/C30H30F7N7O5/c1-15-7-19(49-30(35,36)37)6-5-18(15)9-39-28(47)21-13-43(14-29(32,33)34)24-20(26(21)46)8-22(31)25(27(24)48-4)42-11-16(2)44(17(3)12-42)23(45)10-40-41-38/h5-8,13,16-17H,9-12,14H2,1-4H3,(H,39,47)/t16-,17+
InChIKeyWABSRQFVHNNKAG-CALCHBBNSA-N
XLogP5.58
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59027984
[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 87791660
[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
CID 87318855
2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 11990619
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028017
7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66861047
N-[(2,4-dichlorophenyl)methyl]-7-[(3S,5R)-3,5-dimethyl-4-(2-oxopropyl)piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028088
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66860083
N-[(2-chloro-4-methoxyphenyl)methyl]-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028070
(2S)-2-[[4-[1-cyclopropyl-3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2,6-dimethylpiperazine-1-carbonyl]amino]propanoic acid
CID 140530720
2-[1-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2-ethylpiperidin-3-yl]acetic acid
CID 87352720
7-[(3S,5R)-4-(2-amino-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]quinoline-3-carboxamide
CID 59028051

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The IUPAC name of 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (CID 59028075) is 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.
What is the SMILES notation for 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The canonical SMILES for 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is COc1c(N2C[C@@H](C)N(C(=O)CN=[N+]=[N-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12.
What is the InChIKey of 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The InChIKey is WABSRQFVHNNKAG-CALCHBBNSA-N. The full InChI is InChI=1S/C30H30F7N7O5/c1-15-7-19(49-30(35,36)37)6-5-18(15)9-39-28(47)21-13-43(14-29(32,33)34)24-20(26(21)46)8-22(31)25(27(24)48-4)42-11-16(2)44(17(3)12-42)23(45)10-40-41-38/h5-8,13,16-17H,9-12,14H2,1-4H3,(H,39,47)/t16-,17+.
What are the key properties of 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is sourced from PubChem (CID 59028075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).