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

C22H27ClN6O2 — CID 137416336

IUPAC5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)n1cnnc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H27ClN6O2/c1-13(2)29-12-25-28-17(29)11-24-10-15-8-14-9-16(23)19-18(20(14)31-15)22(27-21(30)26-19)6-4-3-5-7-22/h8-9,12-13,24H,3-7,10-11H2,1-2H3,(H2,26,27,30)
InChIKeyYOQPSRPGJUNETB-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.84
Rot. Bonds5

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

5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416336) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416336
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)n1cnnc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C22H27ClN6O2/c1-13(2)29-12-25-28-17(29)11-24-10-15-8-14-9-16(23)19-18(20(14)31-15)22(27-21(30)26-19)6-4-3-5-7-22/h8-9,12-13,24H,3-7,10-11H2,1-2H3,(H2,26,27,30)
InChIKeyYOQPSRPGJUNETB-UHFFFAOYSA-N
XLogP4.84
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)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-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416336) is 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)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-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CC(C)n1cnnc1CNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is YOQPSRPGJUNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-13(2)29-12-25-28-17(29)11-24-10-15-8-14-9-16(23)19-18(20(14)31-15)22(27-21(30)26-19)6-4-3-5-7-22/h8-9,12-13,24H,3-7,10-11H2,1-2H3,(H2,26,27,30).
What are the key properties of 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)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 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4-propan-2-yl-1,2,4-triazol-3-yl)methylamino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).