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

C21H22ClN5O3 — CID 137416104

IUPAC5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCn1cncc1CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H22ClN5O3/c1-27-11-23-9-13(27)10-24-19(28)15-8-12-7-14(22)17-16(18(12)30-15)21(26-20(29)25-17)5-3-2-4-6-21/h7-9,11H,2-6,10H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyCIFONODZIJJGLO-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.04
Rot. Bonds3

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

5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416104) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416104
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCn1cncc1CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C21H22ClN5O3/c1-27-11-23-9-13(27)10-24-19(28)15-8-12-7-14(22)17-16(18(12)30-15)21(26-20(29)25-17)5-3-2-4-6-21/h7-9,11H,2-6,10H2,1H3,(H,24,28)(H2,25,26,29)
InChIKeyCIFONODZIJJGLO-UHFFFAOYSA-N
XLogP4.04
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416104) is 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is Cn1cncc1CNC(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is CIFONODZIJJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-27-11-23-9-13(27)10-24-19(28)15-8-12-7-14(22)17-16(18(12)30-15)21(26-20(29)25-17)5-3-2-4-6-21/h7-9,11H,2-6,10H2,1H3,(H,24,28)(H2,25,26,29).
What are the key properties of 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methylimidazol-4-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).