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

C22H20ClFN4O3 — CID 137415848

IUPAC5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccncc4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H20ClFN4O3/c23-14-8-13-9-16(20(29)26-10-12-4-7-25-11-15(12)24)31-19(13)17-18(14)27-21(30)28-22(17)5-2-1-3-6-22/h4,7-9,11H,1-3,5-6,10H2,(H,26,29)(H2,27,28,30)
InChIKeyGEFHZJQVRRZDNG-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.84
Rot. Bonds3

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

5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415848) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415848
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccncc4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H20ClFN4O3/c23-14-8-13-9-16(20(29)26-10-12-4-7-25-11-15(12)24)31-19(13)17-18(14)27-21(30)28-22(17)5-2-1-3-6-22/h4,7-9,11H,1-3,5-6,10H2,(H,26,29)(H2,27,28,30)
InChIKeyGEFHZJQVRRZDNG-UHFFFAOYSA-N
XLogP4.84
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415848) is 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccncc4F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is GEFHZJQVRRZDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-14-8-13-9-16(20(29)26-10-12-4-7-25-11-15(12)24)31-19(13)17-18(14)27-21(30)28-22(17)5-2-1-3-6-22/h4,7-9,11H,1-3,5-6,10H2,(H,26,29)(H2,27,28,30).
What are the key properties of 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-fluoro-4-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).