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

C22H23ClN4O2 — CID 137416266

IUPAC5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNCc4ccccn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H23ClN4O2/c23-17-11-14-10-16(13-24-12-15-6-2-5-9-25-15)29-20(14)18-19(17)26-21(28)27-22(18)7-3-1-4-8-22/h2,5-6,9-11,24H,1,3-4,7-8,12-13H2,(H2,26,27,28)
InChIKeyYDWKNFOBMMMDBG-UHFFFAOYSA-N
MW410.91 g/mol
LogP5.07
Rot. Bonds4

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

5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416266) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416266
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNCc4ccccn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H23ClN4O2/c23-17-11-14-10-16(13-24-12-15-6-2-5-9-25-15)29-20(14)18-19(17)26-21(28)27-22(18)7-3-1-4-8-22/h2,5-6,9-11,24H,1,3-4,7-8,12-13H2,(H2,26,27,28)
InChIKeyYDWKNFOBMMMDBG-UHFFFAOYSA-N
XLogP5.07
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416266) is 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CNCc4ccccn4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is YDWKNFOBMMMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-17-11-14-10-16(13-24-12-15-6-2-5-9-25-15)29-20(14)18-19(17)26-21(28)27-22(18)7-3-1-4-8-22/h2,5-6,9-11,24H,1,3-4,7-8,12-13H2,(H2,26,27,28).
What are the key properties of 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 410.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(pyridin-2-ylmethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).