5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C22H27ClN6O2 — CID 137415921

IUPAC5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCCn1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H27ClN6O2/c1-3-29-13-24-27-17(29)12-28(2)11-15-9-14-10-16(23)19-18(20(14)31-15)22(26-21(30)25-19)7-5-4-6-8-22/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,30)
InChIKeyREZXIFZMELDZGL-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.62
Rot. Bonds5

About 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415921) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415921
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCCn1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H27ClN6O2/c1-3-29-13-24-27-17(29)12-28(2)11-15-9-14-10-16(23)19-18(20(14)31-15)22(26-21(30)25-19)7-5-4-6-8-22/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,30)
InChIKeyREZXIFZMELDZGL-UHFFFAOYSA-N
XLogP4.62
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415921) is 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CCn1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is REZXIFZMELDZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-3-29-13-24-27-17(29)12-28(2)11-15-9-14-10-16(23)19-18(20(14)31-15)22(26-21(30)25-19)7-5-4-6-8-22/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,30).
What are the key properties of 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 442.95 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).