[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C24H22FN7O2 — CID 129179450

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccc2cnc(N3CC4CN(C(=O)c5c(F)cccc5-n5nccn5)CC4C3)nc2c1
InChIInChI=1S/C24H22FN7O2/c1-34-18-6-5-15-10-26-24(29-20(15)9-18)31-13-16-11-30(12-17(16)14-31)23(33)22-19(25)3-2-4-21(22)32-27-7-8-28-32/h2-10,16-17H,11-14H2,1H3
InChIKeyXDHDVJWHXTVSQR-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.57
Rot. Bonds4

About [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 129179450) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID129179450
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1ccc2cnc(N3CC4CN(C(=O)c5c(F)cccc5-n5nccn5)CC4C3)nc2c1
InChIInChI=1S/C24H22FN7O2/c1-34-18-6-5-15-10-26-24(29-20(15)9-18)31-13-16-11-30(12-17(16)14-31)23(33)22-19(25)3-2-4-21(22)32-27-7-8-28-32/h2-10,16-17H,11-14H2,1H3
InChIKeyXDHDVJWHXTVSQR-UHFFFAOYSA-N
XLogP2.57
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 129179450) is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COc1ccc2cnc(N3CC4CN(C(=O)c5c(F)cccc5-n5nccn5)CC4C3)nc2c1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is XDHDVJWHXTVSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-34-18-6-5-15-10-26-24(29-20(15)9-18)31-13-16-11-30(12-17(16)14-31)23(33)22-19(25)3-2-4-21(22)32-27-7-8-28-32/h2-10,16-17H,11-14H2,1H3.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 459.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(7-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 129179450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).