4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide

C32H29F2N5O5S — CID 87203861

IUPAC4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2cc1C(=O)NC1CCCCNC1=O
InChIInChI=1S/C32H29F2N5O5S/c1-43-28-17-25-21(16-22(28)30(41)38-24-4-2-3-12-36-31(24)42)26(11-13-35-25)44-27-10-9-20(15-23(27)34)37-32(45)39-29(40)14-18-5-7-19(33)8-6-18/h5-11,13,15-17,24H,2-4,12,14H2,1H3,(H,36,42)(H,38,41)(H2,37,39,40,45)
InChIKeyLXMWCKVSOXSABY-UHFFFAOYSA-N
MW633.68 g/mol
LogP4.77
Rot. Bonds8

About 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide

4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide (PubChem CID 87203861) has the molecular formula C32H29F2N5O5S and a molecular weight of 633.68 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
PubChem CID87203861
Molecular FormulaC32H29F2N5O5S
Molecular Weight633.68 g/mol
Exact Mass633.19
IUPAC Name4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2cc1C(=O)NC1CCCCNC1=O
InChIInChI=1S/C32H29F2N5O5S/c1-43-28-17-25-21(16-22(28)30(41)38-24-4-2-3-12-36-31(24)42)26(11-13-35-25)44-27-10-9-20(15-23(27)34)37-32(45)39-29(40)14-18-5-7-19(33)8-6-18/h5-11,13,15-17,24H,2-4,12,14H2,1H3,(H,36,42)(H,38,41)(H2,37,39,40,45)
InChIKeyLXMWCKVSOXSABY-UHFFFAOYSA-N
XLogP4.77
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.68
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
CID 87203899
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide?
The IUPAC name of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide (CID 87203861) is 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)c2cc1C(=O)NC1CCCCNC1=O.
What is the InChIKey of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide?
The InChIKey is LXMWCKVSOXSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5S/c1-43-28-17-25-21(16-22(28)30(41)38-24-4-2-3-12-36-31(24)42)26(11-13-35-25)44-27-10-9-20(15-23(27)34)37-32(45)39-29(40)14-18-5-7-19(33)8-6-18/h5-11,13,15-17,24H,2-4,12,14H2,1H3,(H,36,42)(H,38,41)(H2,37,39,40,45).
What are the key properties of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide?
4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide has a molecular weight of 633.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-7-methoxy-N-(2-oxoazepan-3-yl)quinoline-6-carboxamide is sourced from PubChem (CID 87203861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).