(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one

C18H15FN4O2 — CID 11267726

IUPAC(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(-c2ccc3c(c2)O[C@H](C)CC3=O)nnn1-c1cccnc1F
InChIInChI=1S/C18H15FN4O2/c1-10-8-15(24)13-6-5-12(9-16(13)25-10)17-11(2)23(22-21-17)14-4-3-7-20-18(14)19/h3-7,9-10H,8H2,1-2H3/t10-/m1/s1
InChIKeyJUAZCSYZAVWAFR-SNVBAGLBSA-N
MW338.34 g/mol
LogP3.13
Rot. Bonds2

About (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one

(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 11267726) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one
PubChem CID11267726
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(-c2ccc3c(c2)O[C@H](C)CC3=O)nnn1-c1cccnc1F
InChIInChI=1S/C18H15FN4O2/c1-10-8-15(24)13-6-5-12(9-16(13)25-10)17-11(2)23(22-21-17)14-4-3-7-20-18(14)19/h3-7,9-10H,8H2,1-2H3/t10-/m1/s1
InChIKeyJUAZCSYZAVWAFR-SNVBAGLBSA-N
XLogP3.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one (CID 11267726) is (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one is Cc1c(-c2ccc3c(c2)O[C@H](C)CC3=O)nnn1-c1cccnc1F.
What is the InChIKey of (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is JUAZCSYZAVWAFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-10-8-15(24)13-6-5-12(9-16(13)25-10)17-11(2)23(22-21-17)14-4-3-7-20-18(14)19/h3-7,9-10H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one?
(2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 338.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 11267726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).