4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one

C20H18BrN3O3 — CID 97245138

IUPAC4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one
SMILESC[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H18BrN3O3/c1-12-18(13-6-8-14(21)9-7-13)27-11-10-24(12)20(26)17-15-4-2-3-5-16(15)19(25)23-22-17/h2-9,12,18H,10-11H2,1H3,(H,23,25)/t12-,18+/m1/s1
InChIKeyDDSKFUVIEYGMPQ-XIKOKIGWSA-N
MW428.29 g/mol
LogP3.29
Rot. Bonds2

About 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one

4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one (PubChem CID 97245138) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one
PubChem CID97245138
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one
SMILESC[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H18BrN3O3/c1-12-18(13-6-8-14(21)9-7-13)27-11-10-24(12)20(26)17-15-4-2-3-5-16(15)19(25)23-22-17/h2-9,12,18H,10-11H2,1H3,(H,23,25)/t12-,18+/m1/s1
InChIKeyDDSKFUVIEYGMPQ-XIKOKIGWSA-N
XLogP3.29
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one (CID 97245138) is 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one is C[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one?
The InChIKey is DDSKFUVIEYGMPQ-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-12-18(13-6-8-14(21)9-7-13)27-11-10-24(12)20(26)17-15-4-2-3-5-16(15)19(25)23-22-17/h2-9,12,18H,10-11H2,1H3,(H,23,25)/t12-,18+/m1/s1.
What are the key properties of 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one?
4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one has a molecular weight of 428.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-(4-bromophenyl)-3-methylmorpholine-4-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 97245138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).