7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C34H31F2N3O8 — CID 141343743

IUPAC7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)C(C)C3)c(F)c21
InChIInChI=1S/C34H31F2N3O8/c1-3-37-17-21(34(44)45)31(41)20-13-22(35)30(28(36)29(20)37)39-10-9-38(18(2)16-39)11-12-46-26-15-25-27(33(43)32(26)42)23(40)14-24(47-25)19-7-5-4-6-8-19/h4-8,13-15,17-18,42-43H,3,9-12,16H2,1-2H3,(H,44,45)
InChIKeyCRFJTQHIUOMCBY-UHFFFAOYSA-N
MW647.63 g/mol
LogP4.77
Rot. Bonds8

About 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 141343743) has the molecular formula C34H31F2N3O8 and a molecular weight of 647.63 g/mol. Its IUPAC name is 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID141343743
Molecular FormulaC34H31F2N3O8
Molecular Weight647.63 g/mol
Exact Mass647.21
IUPAC Name7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)C(C)C3)c(F)c21
InChIInChI=1S/C34H31F2N3O8/c1-3-37-17-21(34(44)45)31(41)20-13-22(35)30(28(36)29(20)37)39-10-9-38(18(2)16-39)11-12-46-26-15-25-27(33(43)32(26)42)23(40)14-24(47-25)19-7-5-4-6-8-19/h4-8,13-15,17-18,42-43H,3,9-12,16H2,1-2H3,(H,44,45)
InChIKeyCRFJTQHIUOMCBY-UHFFFAOYSA-N
XLogP4.77
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.63
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 141343743) is 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)C(C)C3)c(F)c21.
What is the InChIKey of 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CRFJTQHIUOMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O8/c1-3-37-17-21(34(44)45)31(41)20-13-22(35)30(28(36)29(20)37)39-10-9-38(18(2)16-39)11-12-46-26-15-25-27(33(43)32(26)42)23(40)14-24(47-25)19-7-5-4-6-8-19/h4-8,13-15,17-18,42-43H,3,9-12,16H2,1-2H3,(H,44,45).
What are the key properties of 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 647.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).