5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C24H23ClFN3O4 — CID 137416671

IUPAC5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c(F)c1
InChIInChI=1S/C24H23ClFN3O4/c1-32-15-6-5-13(17(26)11-15)12-27-22(30)18-10-14-9-16(25)20-19(21(14)33-18)24(29-23(31)28-20)7-3-2-4-8-24/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyJYCYMOUCQHXXMZ-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.46
Rot. Bonds4

About 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416671) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416671
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c(F)c1
InChIInChI=1S/C24H23ClFN3O4/c1-32-15-6-5-13(17(26)11-15)12-27-22(30)18-10-14-9-16(25)20-19(21(14)33-18)24(29-23(31)28-20)7-3-2-4-8-24/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyJYCYMOUCQHXXMZ-UHFFFAOYSA-N
XLogP5.46
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416671) is 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is COc1ccc(CNC(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c(F)c1.
What is the InChIKey of 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is JYCYMOUCQHXXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-32-15-6-5-13(17(26)11-15)12-27-22(30)18-10-14-9-16(25)20-19(21(14)33-18)24(29-23(31)28-20)7-3-2-4-8-24/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).