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

C21H26ClN3O3 — CID 137415929

IUPAC5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNC4CCOCC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN3O3/c22-16-11-13-10-15(12-23-14-4-8-27-9-5-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21/h10-11,14,23H,1-9,12H2,(H2,24,25,26)
InChIKeyKSBVMLPSCLBJTG-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.65
Rot. Bonds3

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

5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415929) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415929
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNC4CCOCC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H26ClN3O3/c22-16-11-13-10-15(12-23-14-4-8-27-9-5-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21/h10-11,14,23H,1-9,12H2,(H2,24,25,26)
InChIKeyKSBVMLPSCLBJTG-UHFFFAOYSA-N
XLogP4.65
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415929) is 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CNC4CCOCC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is KSBVMLPSCLBJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c22-16-11-13-10-15(12-23-14-4-8-27-9-5-14)28-19(13)17-18(16)24-20(26)25-21(17)6-2-1-3-7-21/h10-11,14,23H,1-9,12H2,(H2,24,25,26).
What are the key properties of 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 403.91 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(oxan-4-ylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).