12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

C37H37FN6O5 — CID 78318278

IUPAC12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
SMILESCn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1CC(O)C2
InChIInChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)
InChIKeyACFBKRAWAGNCMP-UHFFFAOYSA-N
MW664.74 g/mol
LogP4.26
Rot. Bonds4

About 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (PubChem CID 78318278) has the molecular formula C37H37FN6O5 and a molecular weight of 664.74 g/mol. Its IUPAC name is 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.

Molecular Properties

Compound Name12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
PubChem CID78318278
Molecular FormulaC37H37FN6O5
Molecular Weight664.74 g/mol
Exact Mass664.28
IUPAC Name12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
SMILESCn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1CC(O)C2
InChIInChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)
InChIKeyACFBKRAWAGNCMP-UHFFFAOYSA-N
XLogP4.26
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.74
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one with MolForge

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Launch Full Analysis

Related Compounds

(9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
CID 78318277
12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[methyl-[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
CID 163803910
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 71257854
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 123286825
(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
CID 90391269
9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde
CID 144695609
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
CID 86686839
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
CID 123158012
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656454
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 123957685
6-tert-butyl-2-[3-[5-[[5-[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 123717444
7-tert-butyl-3-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1,2-dihydroquinazolin-4-one
CID 44553558

Frequently Asked Questions

What is the IUPAC name of 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The IUPAC name of 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (CID 78318278) is 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.
What is the SMILES notation for 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The canonical SMILES for 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1CC(O)C2.
What is the InChIKey of 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The InChIKey is ACFBKRAWAGNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41).
What are the key properties of 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one has a molecular weight of 664.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is sourced from PubChem (CID 78318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).