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

C25H26ClN3O4 — CID 137415842

IUPAC5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C25H26ClN3O4/c1-29(14-15-8-4-5-9-18(15)32-2)23(30)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(31)27-21)10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,27,28,31)
InChIKeyXSEITJDXZLMLJV-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.66
Rot. Bonds4

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

5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415842) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415842
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C25H26ClN3O4/c1-29(14-15-8-4-5-9-18(15)32-2)23(30)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(31)27-21)10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,27,28,31)
InChIKeyXSEITJDXZLMLJV-UHFFFAOYSA-N
XLogP5.66
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415842) is 5-chloro-N-[(2-methoxyphenyl)methyl]-N-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-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is COc1ccccc1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is XSEITJDXZLMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-29(14-15-8-4-5-9-18(15)32-2)23(30)19-13-16-12-17(26)21-20(22(16)33-19)25(28-24(31)27-21)10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,27,28,31).
What are the key properties of 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methoxyphenyl)methyl]-N-methyl-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).