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

C24H16BrFN2O4 — CID 126106211

IUPAC(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1)OCO3
InChIInChI=1S/C24H16BrFN2O4/c25-18-7-14(3-6-19(18)29-11-13-1-4-15(26)5-2-13)23-16-8-21-22(31-12-30-21)9-20(16)32-24(28)17(23)10-27/h1-9,23H,11-12,28H2/t23-/m0/s1
InChIKeyMGLMLSOEJIZVMM-QHCPKHFHSA-N
MW495.30 g/mol
LogP5.11
Rot. Bonds4

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

(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126106211) has the molecular formula C24H16BrFN2O4 and a molecular weight of 495.30 g/mol. Its IUPAC name is (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126106211
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.30 g/mol
Exact Mass494.03
IUPAC Name(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1)OCO3
InChIInChI=1S/C24H16BrFN2O4/c25-18-7-14(3-6-19(18)29-11-13-1-4-15(26)5-2-13)23-16-8-21-22(31-12-30-21)9-20(16)32-24(28)17(23)10-27/h1-9,23H,11-12,28H2/t23-/m0/s1
InChIKeyMGLMLSOEJIZVMM-QHCPKHFHSA-N
XLogP5.11
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-6-amino-8-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108471
6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
(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
(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
(8R)-6-amino-8-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106232
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101257
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126106211) is (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1)OCO3.
What is the InChIKey of (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is MGLMLSOEJIZVMM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H16BrFN2O4/c25-18-7-14(3-6-19(18)29-11-13-1-4-15(26)5-2-13)23-16-8-21-22(31-12-30-21)9-20(16)32-24(28)17(23)10-27/h1-9,23H,11-12,28H2/t23-/m0/s1.
What are the key properties of (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 495.30 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126106211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).