(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide

C23H21ClN4O4 — CID 95064797

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCOc1cccc(-c2nn([C@H](C)C(=O)Nc3cccc(Cl)c3C)c(=O)c3noc(C)c23)c1
InChIInChI=1S/C23H21ClN4O4/c1-12-17(24)9-6-10-18(12)25-22(29)13(2)28-23(30)21-19(14(3)32-27-21)20(26-28)15-7-5-8-16(11-15)31-4/h5-11,13H,1-4H3,(H,25,29)/t13-/m1/s1
InChIKeyHSMJTLAPKSSHAQ-CYBMUJFWSA-N
MW452.90 g/mol
LogP4.53
Rot. Bonds5

About (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide (PubChem CID 95064797) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
PubChem CID95064797
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
SMILESCOc1cccc(-c2nn([C@H](C)C(=O)Nc3cccc(Cl)c3C)c(=O)c3noc(C)c23)c1
InChIInChI=1S/C23H21ClN4O4/c1-12-17(24)9-6-10-18(12)25-22(29)13(2)28-23(30)21-19(14(3)32-27-21)20(26-28)15-7-5-8-16(11-15)31-4/h5-11,13H,1-4H3,(H,25,29)/t13-/m1/s1
InChIKeyHSMJTLAPKSSHAQ-CYBMUJFWSA-N
XLogP4.53
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
N-(2,6-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056392
N-(3,4-dimethoxyphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056394
N-(5-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 53056360
(2R)-N-(2,3-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanamide
CID 95064890
(2R)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064859
(2S)-N-(4-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 95064860
(2S)-N-benzyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-propan-2-ylbutanamide
CID 95064775
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 53056473
6-[(2-fluorophenyl)methyl]-4-(3-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 46291312
N-ethyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 53056339
N-ethyl-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(3-methylphenyl)acetamide
CID 53056344

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide (CID 95064797) is (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide is COc1cccc(-c2nn([C@H](C)C(=O)Nc3cccc(Cl)c3C)c(=O)c3noc(C)c23)c1.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
The InChIKey is HSMJTLAPKSSHAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-12-17(24)9-6-10-18(12)25-22(29)13(2)28-23(30)21-19(14(3)32-27-21)20(26-28)15-7-5-8-16(11-15)31-4/h5-11,13H,1-4H3,(H,25,29)/t13-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide has a molecular weight of 452.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide is sourced from PubChem (CID 95064797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).