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

C38H39FN6O5 — CID 163803910

IUPAC12-(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
SMILESCN(c1ccc(C(=O)N2CCOCC2)cn1)c1cc2c(n(C)c1=O)CC(O)Cc1c-2cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H39FN6O5/c1-38(2,3)24-15-23-21-41-45(37(49)34(23)29(39)16-24)30-8-6-7-26-27(30)17-25(46)18-31-28(26)19-32(36(48)43(31)5)42(4)33-10-9-22(20-40-33)35(47)44-11-13-50-14-12-44/h6-10,15-16,19-21,25,46H,11-14,17-18H2,1-5H3
InChIKeyNHIQZZWKEBUPOO-UHFFFAOYSA-N
MW678.76 g/mol
LogP4.28
Rot. Bonds4

About 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

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 (PubChem CID 163803910) has the molecular formula C38H39FN6O5 and a molecular weight of 678.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID163803910
Molecular FormulaC38H39FN6O5
Molecular Weight678.76 g/mol
Exact Mass678.30
IUPAC Name12-(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
SMILESCN(c1ccc(C(=O)N2CCOCC2)cn1)c1cc2c(n(C)c1=O)CC(O)Cc1c-2cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H39FN6O5/c1-38(2,3)24-15-23-21-41-45(37(49)34(23)29(39)16-24)30-8-6-7-26-27(30)17-25(46)18-31-28(26)19-32(36(48)43(31)5)42(4)33-10-9-22(20-40-33)35(47)44-11-13-50-14-12-44/h6-10,15-16,19-21,25,46H,11-14,17-18H2,1-5H3
InChIKeyNHIQZZWKEBUPOO-UHFFFAOYSA-N
XLogP4.28
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
(S)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318226
6-(Dimethylamino)-8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]isoquinolin-1(2h)-One
CID 46908418
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318278
4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
CID 46894109
6-Dimethylamino-2-(2-hydroxymethyl-3-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-phenyl)-2H-isoquinolin-1-one
CID 44182938
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 44554064
6-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46908220
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 46908221
(R)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318227
6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccc(C(=O)N2CCOCC2)cn1)c1cc2c(n(C)c1=O)CC(O)Cc1c-2cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of 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?
The InChIKey is NHIQZZWKEBUPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O5/c1-38(2,3)24-15-23-21-41-45(37(49)34(23)29(39)16-24)30-8-6-7-26-27(30)17-25(46)18-31-28(26)19-32(36(48)43(31)5)42(4)33-10-9-22(20-40-33)35(47)44-11-13-50-14-12-44/h6-10,15-16,19-21,25,46H,11-14,17-18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 678.76 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 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-[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 is sourced from PubChem (CID 163803910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).