5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C23H23ClN4O3 — CID 137415851

IUPAC5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C23H23ClN4O3/c1-28(13-14-6-5-9-25-12-14)21(29)17-11-15-10-16(24)19-18(20(15)31-17)23(27-22(30)26-19)7-3-2-4-8-23/h5-6,9-12H,2-4,7-8,13H2,1H3,(H2,26,27,30)
InChIKeyLEIQMZMGAITFSL-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.05
Rot. Bonds3

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

5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415851) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415851
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C23H23ClN4O3/c1-28(13-14-6-5-9-25-12-14)21(29)17-11-15-10-16(24)19-18(20(15)31-17)23(27-22(30)26-19)7-3-2-4-8-23/h5-6,9-12H,2-4,7-8,13H2,1H3,(H2,26,27,30)
InChIKeyLEIQMZMGAITFSL-UHFFFAOYSA-N
XLogP5.05
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415851) is 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(Cc1cccnc1)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is LEIQMZMGAITFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-28(13-14-6-5-9-25-12-14)21(29)17-11-15-10-16(24)19-18(20(15)31-17)23(27-22(30)26-19)7-3-2-4-8-23/h5-6,9-12H,2-4,7-8,13H2,1H3,(H2,26,27,30).
What are the key properties of 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-7-oxo-N-(pyridin-3-ylmethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).