(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one

C28H17FO6 — CID 26314450

IUPAC(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C28H17FO6/c1-27(23(30)15-10-12-17(29)13-11-15)22-18-7-3-5-9-21(18)35-26(33)28(22,27)24(31)19-14-16-6-2-4-8-20(16)34-25(19)32/h2-14,22H,1H3/t22-,27-,28-/m0/s1
InChIKeyGLZXPHLGBVQQOD-FAQZDJIUSA-N
MW468.44 g/mol
LogP4.71
Rot. Bonds4

About (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one

(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one (PubChem CID 26314450) has the molecular formula C28H17FO6 and a molecular weight of 468.44 g/mol. Its IUPAC name is (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one
PubChem CID26314450
Molecular FormulaC28H17FO6
Molecular Weight468.44 g/mol
Exact Mass468.10
IUPAC Name(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C28H17FO6/c1-27(23(30)15-10-12-17(29)13-11-15)22-18-7-3-5-9-21(18)35-26(33)28(22,27)24(31)19-14-16-6-2-4-8-20(16)34-25(19)32/h2-14,22H,1H3/t22-,27-,28-/m0/s1
InChIKeyGLZXPHLGBVQQOD-FAQZDJIUSA-N
XLogP4.71
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,1aR,7bS)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692149
(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692148
(1R,1aS,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99655410
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 41009220
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one (CID 26314450) is (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one is C[C@@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3ccccc3OC(=O)[C@@]21C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is GLZXPHLGBVQQOD-FAQZDJIUSA-N. The full InChI is InChI=1S/C28H17FO6/c1-27(23(30)15-10-12-17(29)13-11-15)22-18-7-3-5-9-21(18)35-26(33)28(22,27)24(31)19-14-16-6-2-4-8-20(16)34-25(19)32/h2-14,22H,1H3/t22-,27-,28-/m0/s1.
What are the key properties of (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one?
(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 468.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 26314450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).