2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one

C18H16NO6- — CID 163139277

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc3c(c2)OCCCO3)Oc2ccc(N([O-])O)cc21
InChIInChI=1S/C18H16NO6/c20-14-10-17(25-15-5-3-12(19(21)22)9-13(14)15)11-2-4-16-18(8-11)24-7-1-6-23-16/h2-5,8-9,17,21H,1,6-7,10H2/q-1
InChIKeyBYLVPVAMQVZAJZ-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.25
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one (PubChem CID 163139277) has the molecular formula C18H16NO6- and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
PubChem CID163139277
Molecular FormulaC18H16NO6-
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc3c(c2)OCCCO3)Oc2ccc(N([O-])O)cc21
InChIInChI=1S/C18H16NO6/c20-14-10-17(25-15-5-3-12(19(21)22)9-13(14)15)11-2-4-16-18(8-11)24-7-1-6-23-16/h2-5,8-9,17,21H,1,6-7,10H2/q-1
InChIKeyBYLVPVAMQVZAJZ-UHFFFAOYSA-N
XLogP3.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one
CID 692769
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2917176
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 7340187
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 157444606
(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one (CID 163139277) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one is O=C1CC(c2ccc3c(c2)OCCCO3)Oc2ccc(N([O-])O)cc21.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one?
The InChIKey is BYLVPVAMQVZAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO6/c20-14-10-17(25-15-5-3-12(19(21)22)9-13(14)15)11-2-4-16-18(8-11)24-7-1-6-23-16/h2-5,8-9,17,21H,1,6-7,10H2/q-1.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one has a molecular weight of 342.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163139277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).