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

C23H20ClF3N4O3 — CID 137416772

IUPAC5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccc(C(F)(F)F)cn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H20ClF3N4O3/c24-15-8-12-9-16(20(32)29-11-14-5-4-13(10-28-14)23(25,26)27)34-19(12)17-18(15)30-21(33)31-22(17)6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11H2,(H,29,32)(H2,30,31,33)
InChIKeyFHMKOXCFTXHZQG-UHFFFAOYSA-N
MW492.89 g/mol
LogP5.72
Rot. Bonds3

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

5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416772) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416772
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccc(C(F)(F)F)cn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H20ClF3N4O3/c24-15-8-12-9-16(20(32)29-11-14-5-4-13(10-28-14)23(25,26)27)34-19(12)17-18(15)30-21(33)31-22(17)6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11H2,(H,29,32)(H2,30,31,33)
InChIKeyFHMKOXCFTXHZQG-UHFFFAOYSA-N
XLogP5.72
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416772) is 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCc4ccc(C(F)(F)F)cn4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is FHMKOXCFTXHZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c24-15-8-12-9-16(20(32)29-11-14-5-4-13(10-28-14)23(25,26)27)34-19(12)17-18(15)30-21(33)31-22(17)6-2-1-3-7-22/h4-5,8-10H,1-3,6-7,11H2,(H,29,32)(H2,30,31,33).
What are the key properties of 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).