N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide

C24H27N3O4 — CID 121048698

IUPACN-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide
SMILESCOCCn1nc(CNC(=O)C2(c3ccccc3)CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-30-16-13-27-22(28)20-10-6-5-9-19(20)21(26-27)17-25-23(29)24(11-14-31-15-12-24)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,25,29)
InChIKeyXPPOSVXRVDMRAG-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.41
Rot. Bonds7

About N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide

N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide (PubChem CID 121048698) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide
PubChem CID121048698
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide
SMILESCOCCn1nc(CNC(=O)C2(c3ccccc3)CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-30-16-13-27-22(28)20-10-6-5-9-19(20)21(26-27)17-25-23(29)24(11-14-31-15-12-24)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,25,29)
InChIKeyXPPOSVXRVDMRAG-UHFFFAOYSA-N
XLogP2.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide (CID 121048698) is N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide is COCCn1nc(CNC(=O)C2(c3ccccc3)CCOCC2)c2ccccc2c1=O.
What is the InChIKey of N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide?
The InChIKey is XPPOSVXRVDMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-16-13-27-22(28)20-10-6-5-9-19(20)21(26-27)17-25-23(29)24(11-14-31-15-12-24)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,25,29).
What are the key properties of N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide?
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 121048698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).