[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

C39H37FN6O5 — CID 86686845

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H37FN6O5/c1-24(47)51-23-31-30(6-5-7-34(31)46-38(49)35-26(21-42-46)18-28(20-32(35)40)39(2,3)4)27-19-33(36-41-12-13-45(36)22-27)43-29-10-8-25(9-11-29)37(48)44-14-16-50-17-15-44/h5-13,18-22,43H,14-17,23H2,1-4H3
InChIKeyKDDLLKRKGOVVJN-UHFFFAOYSA-N
MW688.76 g/mol
LogP6.42
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 86686845) has the molecular formula C39H37FN6O5 and a molecular weight of 688.76 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
PubChem CID86686845
Molecular FormulaC39H37FN6O5
Molecular Weight688.76 g/mol
Exact Mass688.28
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H37FN6O5/c1-24(47)51-23-31-30(6-5-7-34(31)46-38(49)35-26(21-42-46)18-28(20-32(35)40)39(2,3)4)27-19-33(36-41-12-13-45(36)22-27)43-29-10-8-25(9-11-29)37(48)44-14-16-50-17-15-44/h5-13,18-22,43H,14-17,23H2,1-4H3
InChIKeyKDDLLKRKGOVVJN-UHFFFAOYSA-N
XLogP6.42
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (CID 86686845) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The InChIKey is KDDLLKRKGOVVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN6O5/c1-24(47)51-23-31-30(6-5-7-34(31)46-38(49)35-26(21-42-46)18-28(20-32(35)40)39(2,3)4)27-19-33(36-41-12-13-45(36)22-27)43-29-10-8-25(9-11-29)37(48)44-14-16-50-17-15-44/h5-13,18-22,43H,14-17,23H2,1-4H3.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 688.76 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).