(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C26H20BrFN2O5 — CID 126102977

IUPAC(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H20BrFN2O5/c1-2-31-23-8-15(7-19(27)25(23)32-12-14-3-5-16(28)6-4-14)24-17-9-21-22(34-13-33-21)10-20(17)35-26(30)18(24)11-29/h3-10,24H,2,12-13,30H2,1H3/t24-/m1/s1
InChIKeyGGCPYQABZBRQHC-XMMPIXPASA-N
MW539.36 g/mol
LogP5.51
Rot. Bonds6

About (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126102977) has the molecular formula C26H20BrFN2O5 and a molecular weight of 539.36 g/mol. Its IUPAC name is (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126102977
Molecular FormulaC26H20BrFN2O5
Molecular Weight539.36 g/mol
Exact Mass538.05
IUPAC Name(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H20BrFN2O5/c1-2-31-23-8-15(7-19(27)25(23)32-12-14-3-5-16(28)6-4-14)24-17-9-21-22(34-13-33-21)10-20(17)35-26(30)18(24)11-29/h3-10,24H,2,12-13,30H2,1H3/t24-/m1/s1
InChIKeyGGCPYQABZBRQHC-XMMPIXPASA-N
XLogP5.51
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(8S)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102971
(8S)-6-amino-8-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108471
(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126104064
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106211
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(8R)-6-amino-8-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100473
(8R)-6-amino-8-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106232
6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126102977) is (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is GGCPYQABZBRQHC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20BrFN2O5/c1-2-31-23-8-15(7-19(27)25(23)32-12-14-3-5-16(28)6-4-14)24-17-9-21-22(34-13-33-21)10-20(17)35-26(30)18(24)11-29/h3-10,24H,2,12-13,30H2,1H3/t24-/m1/s1.
What are the key properties of (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 539.36 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126102977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).