5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C20H24ClN3O3 — CID 137416290

IUPAC5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN[C@@H]4CCOC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H24ClN3O3/c21-15-9-12-8-14(10-22-13-4-7-26-11-13)27-18(12)16-17(15)23-19(25)24-20(16)5-2-1-3-6-20/h8-9,13,22H,1-7,10-11H2,(H2,23,24,25)/t13-/m1/s1
InChIKeyBPBRSXDBPJMMLT-CYBMUJFWSA-N
MW389.88 g/mol
LogP4.26
Rot. Bonds3

About 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416290) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416290
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CN[C@@H]4CCOC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H24ClN3O3/c21-15-9-12-8-14(10-22-13-4-7-26-11-13)27-18(12)16-17(15)23-19(25)24-20(16)5-2-1-3-6-20/h8-9,13,22H,1-7,10-11H2,(H2,23,24,25)/t13-/m1/s1
InChIKeyBPBRSXDBPJMMLT-CYBMUJFWSA-N
XLogP4.26
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416290) is 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CN[C@@H]4CCOC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is BPBRSXDBPJMMLT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-15-9-12-8-14(10-22-13-4-7-26-11-13)27-18(12)16-17(15)23-19(25)24-20(16)5-2-1-3-6-20/h8-9,13,22H,1-7,10-11H2,(H2,23,24,25)/t13-/m1/s1.
What are the key properties of 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 389.88 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[[(3R)-oxolan-3-yl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).