5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C22H24ClF2N3O3 — CID 137416258

IUPAC5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H24ClF2N3O3/c23-14-10-12-11-15(19(29)26-13-4-8-22(24,25)9-5-13)31-18(12)16-17(14)27-20(30)28-21(16)6-2-1-3-7-21/h10-11,13H,1-9H2,(H,26,29)(H2,27,28,30)
InChIKeyDERVFCZUZQIIJH-UHFFFAOYSA-N
MW451.90 g/mol
LogP5.69
Rot. Bonds2

About 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416258) has the molecular formula C22H24ClF2N3O3 and a molecular weight of 451.90 g/mol. Its IUPAC name is 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416258
Molecular FormulaC22H24ClF2N3O3
Molecular Weight451.90 g/mol
Exact Mass451.15
IUPAC Name5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H24ClF2N3O3/c23-14-10-12-11-15(19(29)26-13-4-8-22(24,25)9-5-13)31-18(12)16-17(14)27-20(30)28-21(16)6-2-1-3-7-21/h10-11,13H,1-9H2,(H,26,29)(H2,27,28,30)
InChIKeyDERVFCZUZQIIJH-UHFFFAOYSA-N
XLogP5.69
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416258) is 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NC4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is DERVFCZUZQIIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3/c23-14-10-12-11-15(19(29)26-13-4-8-22(24,25)9-5-13)31-18(12)16-17(14)27-20(30)28-21(16)6-2-1-3-7-21/h10-11,13H,1-9H2,(H,26,29)(H2,27,28,30).
What are the key properties of 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 451.90 g/mol, XLogP of 5.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,4-difluorocyclohexyl)-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).