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

C28H26FN5O4 — CID 4229930

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26FN5O4/c1-38-20-12-10-19(11-13-20)34-28(37)22-7-3-2-6-21(22)26(31-34)27(36)30-18-25(35)33-16-14-32(15-17-33)24-9-5-4-8-23(24)29/h2-13H,14-18H2,1H3,(H,30,36)
InChIKeyBJWOSWONRTWTQO-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.61
Rot. Bonds6

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

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4229930) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4229930
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H26FN5O4/c1-38-20-12-10-19(11-13-20)34-28(37)22-7-3-2-6-21(22)26(31-34)27(36)30-18-25(35)33-16-14-32(15-17-33)24-9-5-4-8-23(24)29/h2-13H,14-18H2,1H3,(H,30,36)
InChIKeyBJWOSWONRTWTQO-UHFFFAOYSA-N
XLogP2.61
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4229930) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is BJWOSWONRTWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-38-20-12-10-19(11-13-20)34-28(37)22-7-3-2-6-21(22)26(31-34)27(36)30-18-25(35)33-16-14-32(15-17-33)24-9-5-4-8-23(24)29/h2-13H,14-18H2,1H3,(H,30,36).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4229930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).