2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

C37H39FN6O7 — CID 126842398

IUPAC2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NN)cn5C4CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C37H39FN6O7/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(45)23-5-7-24(8-6-23)40-34(46)21-42-12-14-43(15-13-42)30-19-29-26(18-28(30)38)35(47)27(37(48)41-39)20-44(29)25-9-10-25/h4-8,11,16-20,25H,9-10,12-15,21,39H2,1-3H3,(H,40,46)(H,41,48)/b11-4+
InChIKeyKOMIFYDHCIMPGO-NYYWCZLTSA-N
MW698.75 g/mol
LogP3.76
Rot. Bonds12

About 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 126842398) has the molecular formula C37H39FN6O7 and a molecular weight of 698.75 g/mol. Its IUPAC name is 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID126842398
Molecular FormulaC37H39FN6O7
Molecular Weight698.75 g/mol
Exact Mass698.29
IUPAC Name2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NN)cn5C4CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C37H39FN6O7/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(45)23-5-7-24(8-6-23)40-34(46)21-42-12-14-43(15-13-42)30-19-29-26(18-28(30)38)35(47)27(37(48)41-39)20-44(29)25-9-10-25/h4-8,11,16-20,25H,9-10,12-15,21,39H2,1-3H3,(H,40,46)(H,41,48)/b11-4+
InChIKeyKOMIFYDHCIMPGO-NYYWCZLTSA-N
XLogP3.76
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 126842398) is 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)NN)cn5C4CC4)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is KOMIFYDHCIMPGO-NYYWCZLTSA-N. The full InChI is InChI=1S/C37H39FN6O7/c1-49-32-16-22(17-33(50-2)36(32)51-3)4-11-31(45)23-5-7-24(8-6-23)40-34(46)21-42-12-14-43(15-13-42)30-19-29-26(18-28(30)38)35(47)27(37(48)41-39)20-44(29)25-9-10-25/h4-8,11,16-20,25H,9-10,12-15,21,39H2,1-3H3,(H,40,46)(H,41,48)/b11-4+.
What are the key properties of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?
2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 698.75 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 126842398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).