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

C22H26ClN3O4 — CID 137415797

IUPAC5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H26ClN3O4/c1-21(2,3)15(27)11-24-19(28)14-10-12-9-13(23)17-16(18(12)30-14)22(26-20(29)25-17)7-5-4-6-8-22/h9-10H,4-8,11H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyKHLOALADZOMPDK-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.73
Rot. Bonds3

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

5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415797) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415797
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H26ClN3O4/c1-21(2,3)15(27)11-24-19(28)14-10-12-9-13(23)17-16(18(12)30-14)22(26-20(29)25-17)7-5-4-6-8-22/h9-10H,4-8,11H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyKHLOALADZOMPDK-UHFFFAOYSA-N
XLogP4.73
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415797) is 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CC(C)(C)C(=O)CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is KHLOALADZOMPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-21(2,3)15(27)11-24-19(28)14-10-12-9-13(23)17-16(18(12)30-14)22(26-20(29)25-17)7-5-4-6-8-22/h9-10H,4-8,11H2,1-3H3,(H,24,28)(H2,25,26,29).
What are the key properties of 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,3-dimethyl-2-oxobutyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).