1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one

C29H27FN4O3S — CID 58272166

IUPAC1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4nccs4)c(F)c3)ccnc2cc1OCC1CCCN(C)C1
InChIInChI=1S/C29H27FN4O3S/c1-31-26-15-23-25(16-28(26)36-18-19-4-3-10-34(2)17-19)32-8-7-27(23)37-22-6-5-20(24(30)14-22)12-21(35)13-29-33-9-11-38-29/h5-9,11,14-16,19H,3-4,10,12-13,17-18H2,2H3
InChIKeyNESCSQWVCQMFHM-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.25
Rot. Bonds9

About 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one

1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58272166) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58272166
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4nccs4)c(F)c3)ccnc2cc1OCC1CCCN(C)C1
InChIInChI=1S/C29H27FN4O3S/c1-31-26-15-23-25(16-28(26)36-18-19-4-3-10-34(2)17-19)32-8-7-27(23)37-22-6-5-20(24(30)14-22)12-21(35)13-29-33-9-11-38-29/h5-9,11,14-16,19H,3-4,10,12-13,17-18H2,2H3
InChIKeyNESCSQWVCQMFHM-UHFFFAOYSA-N
XLogP6.25
TPSA68.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
CID 58272839
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
CID 58272443
5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
CID 58930928
1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58931469
1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58930980
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 58272947
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxy-1-(1-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 134392192
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58272166) is 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4nccs4)c(F)c3)ccnc2cc1OCC1CCCN(C)C1.
What is the InChIKey of 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is NESCSQWVCQMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-31-26-15-23-25(16-28(26)36-18-19-4-3-10-34(2)17-19)32-8-7-27(23)37-22-6-5-20(24(30)14-22)12-21(35)13-29-33-9-11-38-29/h5-9,11,14-16,19H,3-4,10,12-13,17-18H2,2H3.
What are the key properties of 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 530.63 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58272166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).