ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate

C28H31F3N4O4 — CID 156547656

About ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate

ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate (PubChem CID 156547656) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate
• PubChem CID: 156547656
• Molecular Formula: C28H31F3N4O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate
• SMILES: CCOC(=O)C1(C)C(=O)N(C)c2cc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)C(C)(C)O)c4F)c3cc21
• InChI: InChI=1S/C28H31F3N4O4/c1-8-39-25(37)27(6)19-12-17-20(13-21(19)35(7)24(27)36)33-15(3)34-23(17)32-14(2)16-10-9-11-18(22(16)29)28(30,31)26(4,5)38/h9-14,38H,8H2,1-7H3,(H,32,33,34)/t14-,27?/m1/s1
• InChIKey: VTCNABYNSRMLES-VPTPNUDRSA-N
• XLogP: 4.91
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate?

The IUPAC name of ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate (CID 156547656) is ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate.

What is the SMILES notation for ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate?

The canonical SMILES for ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate is CCOC(=O)C1(C)C(=O)N(C)c2cc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)C(C)(C)O)c4F)c3cc21.

What is the InChIKey of ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate?

The InChIKey is VTCNABYNSRMLES-VPTPNUDRSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-8-39-25(37)27(6)19-12-17-20(13-21(19)35(7)24(27)36)33-15(3)34-23(17)32-14(2)16-10-9-11-18(22(16)29)28(30,31)26(4,5)38/h9-14,38H,8H2,1-7H3,(H,32,33,34)/t14-,27?/m1/s1.

What are the key properties of ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate?

ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate has a molecular weight of 544.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate is sourced from PubChem (CID 156547656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).