(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione

C24H22N2O4 — CID 139179014

IUPAC(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione
SMILESCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n32)c1
InChIInChI=1S/C24H22N2O4/c1-24(2)12-18-20(19(27)13-24)21(14-7-6-8-15(11-14)30-3)26-23(29)17-10-5-4-9-16(17)22(28)25(18)26/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyFXRZLMRGCQWJRB-NRFANRHFSA-N
MW402.45 g/mol
LogP3.38
Rot. Bonds2

About (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione

(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione (PubChem CID 139179014) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione.

Molecular Properties

Compound Name(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione
PubChem CID139179014
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione
SMILESCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n32)c1
InChIInChI=1S/C24H22N2O4/c1-24(2)12-18-20(19(27)13-24)21(14-7-6-8-15(11-14)30-3)26-23(29)17-10-5-4-9-16(17)22(28)25(18)26/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyFXRZLMRGCQWJRB-NRFANRHFSA-N
XLogP3.38
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25111562
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(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
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6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
10-(2-hydroxyethyl)-6-methoxy-3,3-dimethyl-9-phenyl-4,9-dihydro-2H-acridin-1-one
CID 155351577
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
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CID 135653934
2-(3-methoxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135739987
10-(2-chlorophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 42645874
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione?
The IUPAC name of (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione (CID 139179014) is (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione.
What is the SMILES notation for (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione?
The canonical SMILES for (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione is COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n32)c1.
What is the InChIKey of (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione?
The InChIKey is FXRZLMRGCQWJRB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-24(2)12-18-20(19(27)13-24)21(14-7-6-8-15(11-14)30-3)26-23(29)17-10-5-4-9-16(17)22(28)25(18)26/h4-11,21H,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione?
(13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione has a molecular weight of 402.45 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(3-methoxyphenyl)-3,3-dimethyl-4,13-dihydro-2H-indazolo[1,2-b]phthalazine-1,6,11-trione is sourced from PubChem (CID 139179014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).