N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C29H22F2N4O6 — CID 166717006

IUPACN-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCOC1=C2OCCOC2C2C(=C1)N=CN=C2Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C29H22F2N4O6/c1-38-23-14-21-24(26-25(23)39-11-12-40-26)28(33-15-32-21)41-22-9-6-17(13-20(22)31)34-27(36)19-3-2-10-35(29(19)37)18-7-4-16(30)5-8-18/h2-10,13-15,24,26H,11-12H2,1H3,(H,34,36)
InChIKeyJRAVHNZRHJZCDW-UHFFFAOYSA-N
MW560.51 g/mol
LogP3.97
Rot. Bonds5

About N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 166717006) has the molecular formula C29H22F2N4O6 and a molecular weight of 560.51 g/mol. Its IUPAC name is N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID166717006
Molecular FormulaC29H22F2N4O6
Molecular Weight560.51 g/mol
Exact Mass560.15
IUPAC NameN-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCOC1=C2OCCOC2C2C(=C1)N=CN=C2Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C29H22F2N4O6/c1-38-23-14-21-24(26-25(23)39-11-12-40-26)28(33-15-32-21)41-22-9-6-17(13-20(22)31)34-27(36)19-3-2-10-35(29(19)37)18-7-4-16(30)5-8-18/h2-10,13-15,24,26H,11-12H2,1H3,(H,34,36)
InChIKeyJRAVHNZRHJZCDW-UHFFFAOYSA-N
XLogP3.97
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 166717006) is N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is COC1=C2OCCOC2C2C(=C1)N=CN=C2Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is JRAVHNZRHJZCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O6/c1-38-23-14-21-24(26-25(23)39-11-12-40-26)28(33-15-32-21)41-22-9-6-17(13-20(22)31)34-27(36)19-3-2-10-35(29(19)37)18-7-4-16(30)5-8-18/h2-10,13-15,24,26H,11-12H2,1H3,(H,34,36).
What are the key properties of N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 560.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(5-methoxy-2,3,10a,10b-tetrahydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 166717006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).