2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium

C21H25FN3O4+ — CID 7287367

IUPAC2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@@H]1c1ccccc1F
InChIInChI=1S/C21H24FN3O4/c1-12-11-15-17(20(26)25(12)10-9-24(2)3)16(13-7-5-6-8-14(13)22)18(19(23)29-15)21(27)28-4/h5-8,11,16H,9-10,23H2,1-4H3/p+1/t16-/m0/s1
InChIKeyHLHACDMDERCYAH-INIZCTEOSA-O
MW402.45 g/mol
LogP0.31
Rot. Bonds5

About 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium

2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium (PubChem CID 7287367) has the molecular formula C21H25FN3O4+ and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium
PubChem CID7287367
Molecular FormulaC21H25FN3O4+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@@H]1c1ccccc1F
InChIInChI=1S/C21H24FN3O4/c1-12-11-15-17(20(26)25(12)10-9-24(2)3)16(13-7-5-6-8-14(13)22)18(19(23)29-15)21(27)28-4/h5-8,11,16H,9-10,23H2,1-4H3/p+1/t16-/m0/s1
InChIKeyHLHACDMDERCYAH-INIZCTEOSA-O
XLogP0.31
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium (CID 7287367) is 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium is COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@@H]1c1ccccc1F.
What is the InChIKey of 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium?
The InChIKey is HLHACDMDERCYAH-INIZCTEOSA-O. The full InChI is InChI=1S/C21H24FN3O4/c1-12-11-15-17(20(26)25(12)10-9-24(2)3)16(13-7-5-6-8-14(13)22)18(19(23)29-15)21(27)28-4/h5-8,11,16H,9-10,23H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium?
2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium has a molecular weight of 402.45 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-amino-4-(2-fluorophenyl)-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7287367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).