5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide

C27H30FN3O3 — CID 175878935

IUPAC5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide
SMILESCOc1cc(C2(NC(=O)c3cc(OCC4CCN4CCF)ccc3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H30FN3O3/c1-18-5-6-20(34-17-19-7-12-31(19)13-10-28)14-23(18)26(32)30-27(8-9-27)24-15-21(33-2)16-25-22(24)4-3-11-29-25/h3-6,11,14-16,19H,7-10,12-13,17H2,1-2H3,(H,30,32)
InChIKeyCXOOKXIUFLKJMM-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.39
Rot. Bonds9

About 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide

5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide (PubChem CID 175878935) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide
PubChem CID175878935
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide
SMILESCOc1cc(C2(NC(=O)c3cc(OCC4CCN4CCF)ccc3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H30FN3O3/c1-18-5-6-20(34-17-19-7-12-31(19)13-10-28)14-23(18)26(32)30-27(8-9-27)24-15-21(33-2)16-25-22(24)4-3-11-29-25/h3-6,11,14-16,19H,7-10,12-13,17H2,1-2H3,(H,30,32)
InChIKeyCXOOKXIUFLKJMM-UHFFFAOYSA-N
XLogP4.39
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide?
The IUPAC name of 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide (CID 175878935) is 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide.
What is the SMILES notation for 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide?
The canonical SMILES for 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide is COc1cc(C2(NC(=O)c3cc(OCC4CCN4CCF)ccc3C)CC2)c2cccnc2c1.
What is the InChIKey of 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide?
The InChIKey is CXOOKXIUFLKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-5-6-20(34-17-19-7-12-31(19)13-10-28)14-23(18)26(32)30-27(8-9-27)24-15-21(33-2)16-25-22(24)4-3-11-29-25/h3-6,11,14-16,19H,7-10,12-13,17H2,1-2H3,(H,30,32).
What are the key properties of 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide?
5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide has a molecular weight of 463.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-fluoroethyl)azetidin-2-yl]methoxy]-N-[1-(7-methoxyquinolin-5-yl)cyclopropyl]-2-methylbenzamide is sourced from PubChem (CID 175878935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).