1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea

C27H28FN5O3 — CID 58931266

IUPAC1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(F)c3)ccnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H28FN5O3/c1-29-24-14-20-23(15-26(24)35-16-17-8-11-33(2)12-9-17)30-10-7-25(20)36-19-5-6-22(21(28)13-19)32-27(34)31-18-3-4-18/h5-7,10,13-15,17-18H,3-4,8-9,11-12,16H2,2H3,(H2,31,32,34)
InChIKeyBRXLDHVELHWWQC-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.72
Rot. Bonds7

About 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea

1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea (PubChem CID 58931266) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
PubChem CID58931266
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(F)c3)ccnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H28FN5O3/c1-29-24-14-20-23(15-26(24)35-16-17-8-11-33(2)12-9-17)30-10-7-25(20)36-19-5-6-22(21(28)13-19)32-27(34)31-18-3-4-18/h5-7,10,13-15,17-18H,3-4,8-9,11-12,16H2,2H3,(H2,31,32,34)
InChIKeyBRXLDHVELHWWQC-UHFFFAOYSA-N
XLogP5.72
TPSA80.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea with MolForge

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Related Compounds

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-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
tert-butyl 4-[[4-[1-(cyclopropylcarbamoyl)indol-5-yl]oxy-6-isocyanoquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58931123
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 22936652
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931239
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(pyridin-4-ylmethoxy)quinoline-6-carboxamide
CID 22936253
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
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-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 59439303
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea (CID 58931266) is 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(F)c3)ccnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea?
The InChIKey is BRXLDHVELHWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-29-24-14-20-23(15-26(24)35-16-17-8-11-33(2)12-9-17)30-10-7-25(20)36-19-5-6-22(21(28)13-19)32-27(34)31-18-3-4-18/h5-7,10,13-15,17-18H,3-4,8-9,11-12,16H2,2H3,(H2,31,32,34).
What are the key properties of 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea?
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea has a molecular weight of 489.55 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58931266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).