2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid

C27H29FN2O5 — CID 54685191

IUPAC2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cn3c(=O)c(C(=O)NCC(=O)O)c(O)c4cc(F)ccc43)ccc21
InChIInChI=1S/C27H29FN2O5/c1-26(2)9-10-27(3,4)19-11-15(5-7-18(19)26)14-30-20-8-6-16(28)12-17(20)23(33)22(25(30)35)24(34)29-13-21(31)32/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,29,34)(H,31,32)
InChIKeyBNZDROUPCKRMAL-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.06
Rot. Bonds5

About 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid

2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid (PubChem CID 54685191) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
PubChem CID54685191
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cn3c(=O)c(C(=O)NCC(=O)O)c(O)c4cc(F)ccc43)ccc21
InChIInChI=1S/C27H29FN2O5/c1-26(2)9-10-27(3,4)19-11-15(5-7-18(19)26)14-30-20-8-6-16(28)12-17(20)23(33)22(25(30)35)24(34)29-13-21(31)32/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,29,34)(H,31,32)
InChIKeyBNZDROUPCKRMAL-UHFFFAOYSA-N
XLogP4.06
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(2,3-difluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 70316876
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
CID 70316747
2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinoline-3-carboxylic acid
CID 54679961
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747856
2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978361
2-[[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747846
2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 54751436

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid (CID 54685191) is 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid is CC1(C)CCC(C)(C)c2cc(Cn3c(=O)c(C(=O)NCC(=O)O)c(O)c4cc(F)ccc43)ccc21.
What is the InChIKey of 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is BNZDROUPCKRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-26(2)9-10-27(3,4)19-11-15(5-7-18(19)26)14-30-20-8-6-16(28)12-17(20)23(33)22(25(30)35)24(34)29-13-21(31)32/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,29,34)(H,31,32).
What are the key properties of 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid?
2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 480.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54685191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).