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

C22H20ClFN4O3 — CID 137416673

IUPAC5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(F)n4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H20ClFN4O3/c23-14-9-12-10-15(20(29)25-11-13-5-4-6-16(24)26-13)31-19(12)17-18(14)27-21(30)28-22(17)7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,25,29)(H2,27,28,30)
InChIKeyCRWRFNXMMYFAAP-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.84
Rot. Bonds3

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

5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416673) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416673
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(F)n4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H20ClFN4O3/c23-14-9-12-10-15(20(29)25-11-13-5-4-6-16(24)26-13)31-19(12)17-18(14)27-21(30)28-22(17)7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,25,29)(H2,27,28,30)
InChIKeyCRWRFNXMMYFAAP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416673) is 5-chloro-N-[(6-fluoro-2-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-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCc4cccc(F)n4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is CRWRFNXMMYFAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-14-9-12-10-15(20(29)25-11-13-5-4-6-16(24)26-13)31-19(12)17-18(14)27-21(30)28-22(17)7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,25,29)(H2,27,28,30).
What are the key properties of 5-chloro-N-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(6-fluoro-2-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-[(6-fluoro-2-pyridinyl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).