tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate

C27H28ClFN4O3 — CID 90878419

IUPACtert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4C=CCC4C3)cc2c1=O
InChIInChI=1S/C27H28ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-6-8-22(29)21(28)13-17)30-23-9-7-18(14-20(23)26(33)35)32-12-11-31-10-4-5-19(31)15-32/h4,6-10,13-14,19H,5,11-12,15-16H2,1-3H3
InChIKeyRUHLVIJCERVOEW-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate

tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate (PubChem CID 90878419) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate
PubChem CID90878419
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC Nametert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4C=CCC4C3)cc2c1=O
InChIInChI=1S/C27H28ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-6-8-22(29)21(28)13-17)30-23-9-7-18(14-20(23)26(33)35)32-12-11-31-10-4-5-19(31)15-32/h4,6-10,13-14,19H,5,11-12,15-16H2,1-3H3
InChIKeyRUHLVIJCERVOEW-UHFFFAOYSA-N
XLogP4.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate (CID 90878419) is tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate is CC(C)(C)OC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(N3CCN4C=CCC4C3)cc2c1=O.
What is the InChIKey of tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate?
The InChIKey is RUHLVIJCERVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-27(2,3)36-24(34)16-33-25(17-6-8-22(29)21(28)13-17)30-23-9-7-18(14-20(23)26(33)35)32-12-11-31-10-4-5-19(31)15-32/h4,6-10,13-14,19H,5,11-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate?
tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate has a molecular weight of 511.00 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 90878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).