tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C46H54FN11O6 — CID 177363163

About tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177363163) has the molecular formula C46H54FN11O6 and a molecular weight of 876.01 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177363163
• Molecular Formula: C46H54FN11O6
• Molecular Weight: 876.01 g/mol
• Exact Mass: 875.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)[C@H](C)C5)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C46H54FN11O6/c1-28-24-54(16-17-56(28)35-25-55(26-35)33-8-10-34(11-9-33)57-15-13-39(59)52-44(57)61)40(60)20-30-6-7-32(21-36(30)47)50-43-49-22-31-12-14-53(27-37(31)51-43)38-23-48-42-41(29(38)2)58(18-19-63-42)45(62)64-46(3,4)5/h6-11,21-23,28,35H,12-20,24-27H2,1-5H3,(H,49,50,51)(H,52,59,61)/t28-/m1/s1
• InChIKey: VIJQCDWBBWEWSA-MUUNZHRXSA-N
• XLogP: 5.17
• TPSA: 168.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177363163) is tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)[C@H](C)C5)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is VIJQCDWBBWEWSA-MUUNZHRXSA-N. The full InChI is InChI=1S/C46H54FN11O6/c1-28-24-54(16-17-56(28)35-25-55(26-35)33-8-10-34(11-9-33)57-15-13-39(59)52-44(57)61)40(60)20-30-6-7-32(21-36(30)47)50-43-49-22-31-12-14-53(27-37(31)51-43)38-23-48-42-41(29(38)2)58(18-19-63-42)45(62)64-46(3,4)5/h6-11,21-23,28,35H,12-20,24-27H2,1-5H3,(H,49,50,51)(H,52,59,61)/t28-/m1/s1.

What are the key properties of tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 876.01 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[(3R)-4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177363163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).