3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C29H28FN5O5 — CID 22334124

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H28FN5O5/c1-39-24-12-11-19(17-25(24)40-2)35-29(38)21-8-4-3-7-20(21)27(32-35)28(37)31-18-26(36)34-15-13-33(14-16-34)23-10-6-5-9-22(23)30/h3-12,17H,13-16,18H2,1-2H3,(H,31,37)
InChIKeyNFDRVZXVQIXQGI-UHFFFAOYSA-N
MW545.57 g/mol
LogP2.62
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334124) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334124
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C29H28FN5O5/c1-39-24-12-11-19(17-25(24)40-2)35-29(38)21-8-4-3-7-20(21)27(32-35)28(37)31-18-26(36)34-15-13-33(14-16-34)23-10-6-5-9-22(23)30/h3-12,17H,13-16,18H2,1-2H3,(H,31,37)
InChIKeyNFDRVZXVQIXQGI-UHFFFAOYSA-N
XLogP2.62
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334124) is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is NFDRVZXVQIXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-39-24-12-11-19(17-25(24)40-2)35-29(38)21-8-4-3-7-20(21)27(32-35)28(37)31-18-26(36)34-15-13-33(14-16-34)23-10-6-5-9-22(23)30/h3-12,17H,13-16,18H2,1-2H3,(H,31,37).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).