N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea

C51H53F2N9O4 — CID 162160136

IUPACN-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea
SMILESCC(=O)Nc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc2cccnc2cc1NC(N)=O
InChIInChI=1S/C26H27FN4O2.C25H26FN5O2/c1-18-16-30(17-20-5-8-23(27)9-6-20)12-13-31(18)26(33)10-7-22-14-24-21(4-3-11-28-24)15-25(22)29-19(2)32;1-17-15-30(16-18-4-7-21(26)8-5-18)11-12-31(17)24(32)9-6-20-13-19-3-2-10-28-22(19)14-23(20)29-25(27)33/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,32);2-10,13-14,17H,11-12,15-16H2,1H3,(H3,27,29,33)/b10-7+;9-6+/t18-;17-/m11/s1
InChIKeyZMJCRSHUIBNSPW-WRSFOOPBSA-N
MW894.04 g/mol
LogP7.69
Rot. Bonds10

About N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea

N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea (PubChem CID 162160136) has the molecular formula C51H53F2N9O4 and a molecular weight of 894.04 g/mol. Its IUPAC name is N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea.

Molecular Properties

Compound NameN-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea
PubChem CID162160136
Molecular FormulaC51H53F2N9O4
Molecular Weight894.04 g/mol
Exact Mass893.42
IUPAC NameN-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea
SMILESCC(=O)Nc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc2cccnc2cc1NC(N)=O
InChIInChI=1S/C26H27FN4O2.C25H26FN5O2/c1-18-16-30(17-20-5-8-23(27)9-6-20)12-13-31(18)26(33)10-7-22-14-24-21(4-3-11-28-24)15-25(22)29-19(2)32;1-17-15-30(16-18-4-7-21(26)8-5-18)11-12-31(17)24(32)9-6-20-13-19-3-2-10-28-22(19)14-23(20)29-25(27)33/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,32);2-10,13-14,17H,11-12,15-16H2,1H3,(H3,27,29,33)/b10-7+;9-6+/t18-;17-/m11/s1
InChIKeyZMJCRSHUIBNSPW-WRSFOOPBSA-N
XLogP7.69
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.04
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea with MolForge

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Related Compounds

N-[7-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]methanesulfonamide
CID 68537936
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
CID 142887370
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68537909
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 68570747
N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
CID 91436300

Frequently Asked Questions

What is the IUPAC name of N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea?
The IUPAC name of N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea (CID 162160136) is N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea.
What is the SMILES notation for N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea?
The canonical SMILES for N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea is CC(=O)Nc1cc2cccnc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc2cccnc2cc1NC(N)=O.
What is the InChIKey of N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea?
The InChIKey is ZMJCRSHUIBNSPW-WRSFOOPBSA-N. The full InChI is InChI=1S/C26H27FN4O2.C25H26FN5O2/c1-18-16-30(17-20-5-8-23(27)9-6-20)12-13-31(18)26(33)10-7-22-14-24-21(4-3-11-28-24)15-25(22)29-19(2)32;1-17-15-30(16-18-4-7-21(26)8-5-18)11-12-31(17)24(32)9-6-20-13-19-3-2-10-28-22(19)14-23(20)29-25(27)33/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,29,32);2-10,13-14,17H,11-12,15-16H2,1H3,(H3,27,29,33)/b10-7+;9-6+/t18-;17-/m11/s1.
What are the key properties of N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea?
N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea has a molecular weight of 894.04 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea is sourced from PubChem (CID 162160136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).