1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

C31H30FN5O4 — CID 172509938

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCNCC1
InChIInChI=1S/C31H30FN5O4/c1-40-28-18-24-25(19-26(28)37-16-14-33-15-17-37)34-13-10-27(24)41-23-8-6-22(7-9-23)36-30(39)31(11-12-31)29(38)35-21-4-2-20(32)3-5-21/h2-10,13,18-19,33H,11-12,14-17H2,1H3,(H,35,38)(H,36,39)
InChIKeyVUNQPDDVSJINSB-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.94
Rot. Bonds8

About 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509938) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID172509938
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCNCC1
InChIInChI=1S/C31H30FN5O4/c1-40-28-18-24-25(19-26(28)37-16-14-33-15-17-37)34-13-10-27(24)41-23-8-6-22(7-9-23)36-30(39)31(11-12-31)29(38)35-21-4-2-20(32)3-5-21/h2-10,13,18-19,33H,11-12,14-17H2,1H3,(H,35,38)(H,36,39)
InChIKeyVUNQPDDVSJINSB-UHFFFAOYSA-N
XLogP4.94
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172509919
ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
CID 172509939
tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
CID 172510408
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 172509860
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 142610263
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369022
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509938) is 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCNCC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is VUNQPDDVSJINSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-40-28-18-24-25(19-26(28)37-16-14-33-15-17-37)34-13-10-27(24)41-23-8-6-22(7-9-23)36-30(39)31(11-12-31)29(38)35-21-4-2-20(32)3-5-21/h2-10,13,18-19,33H,11-12,14-17H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).