1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one

C23H20FNO4 — CID 18646688

IUPAC1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(C(=O)c3ccccc3F)cc2[C@H](n2ccccc2=O)[C@H]1O
InChIInChI=1S/C23H20FNO4/c1-23(2)22(28)20(25-12-6-5-9-19(25)26)16-13-14(10-11-18(16)29-23)21(27)15-7-3-4-8-17(15)24/h3-13,20,22,28H,1-2H3/t20-,22+/m0/s1
InChIKeyNMJCKHRDNZSUTD-RBBKRZOGSA-N
MW393.41 g/mol
LogP3.34
Rot. Bonds3

About 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one

1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one (PubChem CID 18646688) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
PubChem CID18646688
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(C(=O)c3ccccc3F)cc2[C@H](n2ccccc2=O)[C@H]1O
InChIInChI=1S/C23H20FNO4/c1-23(2)22(28)20(25-12-6-5-9-19(25)26)16-13-14(10-11-18(16)29-23)21(27)15-7-3-4-8-17(15)24/h3-13,20,22,28H,1-2H3/t20-,22+/m0/s1
InChIKeyNMJCKHRDNZSUTD-RBBKRZOGSA-N
XLogP3.34
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one (CID 18646688) is 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one is CC1(C)Oc2ccc(C(=O)c3ccccc3F)cc2[C@H](n2ccccc2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
The InChIKey is NMJCKHRDNZSUTD-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-23(2)22(28)20(25-12-6-5-9-19(25)26)16-13-14(10-11-18(16)29-23)21(27)15-7-3-4-8-17(15)24/h3-13,20,22,28H,1-2H3/t20-,22+/m0/s1.
What are the key properties of 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one?
1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one has a molecular weight of 393.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-6-(2-fluorobenzoyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridin-2-one is sourced from PubChem (CID 18646688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).