1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide

C37H38FN5O8 — CID 126842388

IUPAC1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NO)cn5C4CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C37H38FN5O8/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(44)23-5-7-24(8-6-23)39-34(45)21-41-12-14-42(15-13-41)30-19-29-26(18-28(30)38)35(46)27(37(47)40-48)20-43(29)25-9-10-25/h4-8,11,16-20,25,48H,9-10,12-15,21H2,1-3H3,(H,39,45)(H,40,47)/b11-4+
InChIKeyXMQRYRMVSKNQCK-NYYWCZLTSA-N
MW699.74 g/mol
LogP4.28
Rot. Bonds12

About 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide (PubChem CID 126842388) has the molecular formula C37H38FN5O8 and a molecular weight of 699.74 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
PubChem CID126842388
Molecular FormulaC37H38FN5O8
Molecular Weight699.74 g/mol
Exact Mass699.27
IUPAC Name1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NO)cn5C4CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C37H38FN5O8/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(44)23-5-7-24(8-6-23)39-34(45)21-41-12-14-42(15-13-41)30-19-29-26(18-28(30)38)35(46)27(37(47)40-48)20-43(29)25-9-10-25/h4-8,11,16-20,25,48H,9-10,12-15,21H2,1-3H3,(H,39,45)(H,40,47)/b11-4+
InChIKeyXMQRYRMVSKNQCK-NYYWCZLTSA-N
XLogP4.28
TPSA151.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide (CID 126842388) is 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NO)cn5C4CC4)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The InChIKey is XMQRYRMVSKNQCK-NYYWCZLTSA-N. The full InChI is InChI=1S/C37H38FN5O8/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(44)23-5-7-24(8-6-23)39-34(45)21-41-12-14-42(15-13-41)30-19-29-26(18-28(30)38)35(46)27(37(47)40-48)20-43(29)25-9-10-25/h4-8,11,16-20,25,48H,9-10,12-15,21H2,1-3H3,(H,39,45)(H,40,47)/b11-4+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide has a molecular weight of 699.74 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-hydroxy-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 126842388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).