(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one

C18H15FO4 — CID 692769

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one
SMILESO=C1C[C@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21
InChIInChI=1S/C18H15FO4/c19-12-3-5-15-13(9-12)14(20)10-17(23-15)11-2-4-16-18(8-11)22-7-1-6-21-16/h2-5,8-9,17H,1,6-7,10H2/t17-/m1/s1
InChIKeyCJUMOVMNDPOMAY-QGZVFWFLSA-N
MW314.31 g/mol
LogP3.69
Rot. Bonds1

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one (PubChem CID 692769) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one
PubChem CID692769
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one
SMILESO=C1C[C@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21
InChIInChI=1S/C18H15FO4/c19-12-3-5-15-13(9-12)14(20)10-17(23-15)11-2-4-16-18(8-11)22-7-1-6-21-16/h2-5,8-9,17H,1,6-7,10H2/t17-/m1/s1
InChIKeyCJUMOVMNDPOMAY-QGZVFWFLSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
CID 163139277
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2917176
[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 7340187
6-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672192
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
(2R)-2-(3-fluorophenyl)-2,3-dihydrochromen-4-one
CID 70363390
(2S)-6-fluoro-2-methyl-2,3-dihydrochromen-4-one
CID 7016138
6-fluoro-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114671977
6-fluoro-2-propan-2-yl-2,3-dihydrochromen-4-one
CID 114672243
6-chloro-2-(3,5-difluorophenyl)-2,3-dihydrochromen-4-one
CID 106534728
2-(4-cyclopropylphenyl)-7-fluoro-2,3-dihydrochromen-4-one
CID 114674557
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one (CID 692769) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one is O=C1C[C@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one?
The InChIKey is CJUMOVMNDPOMAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15FO4/c19-12-3-5-15-13(9-12)14(20)10-17(23-15)11-2-4-16-18(8-11)22-7-1-6-21-16/h2-5,8-9,17H,1,6-7,10H2/t17-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one has a molecular weight of 314.31 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 692769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).