tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate

C26H28F3N5O4 — CID 164701962

IUPACtert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate
SMILESCc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H28F3N5O4/c1-14-12-34(21(35)20(30-14)32-23(37)38-24(2,3)4)13-16-10-19-17(11-18(16)27)26(25(5,28)29,33-22(36)31-19)9-8-15-6-7-15/h10-12,15H,6-7,13H2,1-5H3,(H,30,32,37)(H2,31,33,36)/t26-/m0/s1
InChIKeyMFOYRJGPIVDNJY-SANMLTNESA-N
MW531.54 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate

tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate (PubChem CID 164701962) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate
PubChem CID164701962
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Nametert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate
SMILESCc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H28F3N5O4/c1-14-12-34(21(35)20(30-14)32-23(37)38-24(2,3)4)13-16-10-19-17(11-18(16)27)26(25(5,28)29,33-22(36)31-19)9-8-15-6-7-15/h10-12,15H,6-7,13H2,1-5H3,(H,30,32,37)(H2,31,33,36)/t26-/m0/s1
InChIKeyMFOYRJGPIVDNJY-SANMLTNESA-N
XLogP4.49
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate (CID 164701962) is tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate is Cc1cn(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)c(=O)c(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate?
The InChIKey is MFOYRJGPIVDNJY-SANMLTNESA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-14-12-34(21(35)20(30-14)32-23(37)38-24(2,3)4)13-16-10-19-17(11-18(16)27)26(25(5,28)29,33-22(36)31-19)9-8-15-6-7-15/h10-12,15H,6-7,13H2,1-5H3,(H,30,32,37)(H2,31,33,36)/t26-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate?
tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate has a molecular weight of 531.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]-6-methyl-3-oxopyrazin-2-yl]carbamate is sourced from PubChem (CID 164701962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).