(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C23H24FN5O5 — CID 174110225

IUPAC(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1cc2c(=O)cc(C)oc2cc1-c1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C23H24FN5O5/c1-11-6-17(30)13-8-18(33-3)14(9-19(13)34-11)22-25-10-20(26-27-22)28(2)16-7-12-4-5-15(21(16)24)29(12)23(31)32/h6,8-10,12,15-16,21H,4-5,7H2,1-3H3,(H,31,32)/t12-,15+,16-,21+/m1/s1
InChIKeyRUCDNKWBSKQPDU-DDESSGNOSA-N
MW469.47 g/mol
LogP3.02
Rot. Bonds4

About (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174110225) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174110225
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1cc2c(=O)cc(C)oc2cc1-c1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C23H24FN5O5/c1-11-6-17(30)13-8-18(33-3)14(9-19(13)34-11)22-25-10-20(26-27-22)28(2)16-7-12-4-5-15(21(16)24)29(12)23(31)32/h6,8-10,12,15-16,21H,4-5,7H2,1-3H3,(H,31,32)/t12-,15+,16-,21+/m1/s1
InChIKeyRUCDNKWBSKQPDU-DDESSGNOSA-N
XLogP3.02
TPSA121.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylchromen-4-one
CID 169299817
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299814
7-[6-[[(1S,13R,15R,16S)-16-fluoro-2-azabicyclo[11.3.2]octadecan-15-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-2-methylchromen-4-one
CID 174110218
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046996
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
CID 169299827
CID 169299827
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676776
tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676942
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 174110225) is (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COc1cc2c(=O)cc(C)oc2cc1-c1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1.
What is the InChIKey of (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is RUCDNKWBSKQPDU-DDESSGNOSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-11-6-17(30)13-8-18(33-3)14(9-19(13)34-11)22-25-10-20(26-27-22)28(2)16-7-12-4-5-15(21(16)24)29(12)23(31)32/h6,8-10,12,15-16,21H,4-5,7H2,1-3H3,(H,31,32)/t12-,15+,16-,21+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 469.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174110225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).