3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C29H27F2N3O2 — CID 159372182

IUPAC3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(C3CC3)cccc12
InChIInChI=1S/C29H27F2N3O2/c30-17-10-21-22(13-32-27(21)23(31)11-17)28-33-24(19-3-1-2-18(14-4-5-14)26(19)34-28)12-20-15-6-8-16(9-7-15)25(20)29(35)36/h1-3,10-11,13-16,20,25,32H,4-9,12H2,(H,35,36)
InChIKeyLJWONWKDEJFTHQ-UHFFFAOYSA-N
MW487.55 g/mol
LogP6.61
Rot. Bonds5

About 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159372182) has the molecular formula C29H27F2N3O2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID159372182
Molecular FormulaC29H27F2N3O2
Molecular Weight487.55 g/mol
Exact Mass487.21
IUPAC Name3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(C3CC3)cccc12
InChIInChI=1S/C29H27F2N3O2/c30-17-10-21-22(13-32-27(21)23(31)11-17)28-33-24(19-3-1-2-18(14-4-5-14)26(19)34-28)12-20-15-6-8-16(9-7-15)25(20)29(35)36/h1-3,10-11,13-16,20,25,32H,4-9,12H2,(H,35,36)
InChIKeyLJWONWKDEJFTHQ-UHFFFAOYSA-N
XLogP6.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159372182) is 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(C3CC3)cccc12.
What is the InChIKey of 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LJWONWKDEJFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O2/c30-17-10-21-22(13-32-27(21)23(31)11-17)28-33-24(19-3-1-2-18(14-4-5-14)26(19)34-28)12-20-15-6-8-16(9-7-15)25(20)29(35)36/h1-3,10-11,13-16,20,25,32H,4-9,12H2,(H,35,36).
What are the key properties of 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 487.55 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159372182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).