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

C19H22BrNO4 — CID 139980053

IUPAC1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one
SMILESCCC(O)c1ccn([C@@H]2c3cc(Br)ccc3OC(C)(C)[C@H]2O)c(=O)c1
InChIInChI=1S/C19H22BrNO4/c1-4-14(22)11-7-8-21(16(23)9-11)17-13-10-12(20)5-6-15(13)25-19(2,3)18(17)24/h5-10,14,17-18,22,24H,4H2,1-3H3/t14?,17-,18+/m1/s1
InChIKeyXADXVPCHDOTIRC-QIWLAUOQSA-N
MW408.29 g/mol
LogP3.18
Rot. Bonds3

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

1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one (PubChem CID 139980053) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one
PubChem CID139980053
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one
SMILESCCC(O)c1ccn([C@@H]2c3cc(Br)ccc3OC(C)(C)[C@H]2O)c(=O)c1
InChIInChI=1S/C19H22BrNO4/c1-4-14(22)11-7-8-21(16(23)9-11)17-13-10-12(20)5-6-15(13)25-19(2,3)18(17)24/h5-10,14,17-18,22,24H,4H2,1-3H3/t14?,17-,18+/m1/s1
InChIKeyXADXVPCHDOTIRC-QIWLAUOQSA-N
XLogP3.18
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one?
The IUPAC name of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one (CID 139980053) is 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one.
What is the SMILES notation for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one?
The canonical SMILES for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one is CCC(O)c1ccn([C@@H]2c3cc(Br)ccc3OC(C)(C)[C@H]2O)c(=O)c1.
What is the InChIKey of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one?
The InChIKey is XADXVPCHDOTIRC-QIWLAUOQSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-4-14(22)11-7-8-21(16(23)9-11)17-13-10-12(20)5-6-15(13)25-19(2,3)18(17)24/h5-10,14,17-18,22,24H,4H2,1-3H3/t14?,17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one?
1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one has a molecular weight of 408.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one is sourced from PubChem (CID 139980053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).