2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate

C55H63FN12O10 — CID 123390243

About 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate

2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate (PubChem CID 123390243) has the molecular formula C55H63FN12O10 and a molecular weight of 1071.18 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
• PubChem CID: 123390243
• Molecular Formula: C55H63FN12O10
• Molecular Weight: 1071.18 g/mol
• Exact Mass: 1070.48
• IUPAC Name: 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
• SMILES: CCN1CC(C)(Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc5c4C(=O)N(C)CC(C)(C)O5)cc3F)cnc2C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3)c2C1=O
• InChI: InChI=1S/C55H63FN12O10/c1-7-66-29-55(5,78-47-43(49(66)71)44(31-8-11-34(12-9-31)59-53(73)75-19-18-69)62-51(64-47)68-36-13-14-37(68)27-74-26-36)22-33-20-35(23-57-30(33)2)58-52(72)60-41-17-10-32(21-40(41)56)45-42-46(77-54(3,4)28-65(6)48(42)70)63-50(61-45)67-24-38-15-16-39(25-67)76-38/h8-12,17,20-21,23,36-39,69H,7,13-16,18-19,22,24-29H2,1-6H3,(H,59,73)(H2,58,60,72)
• InChIKey: XASAQAUGZLRZNE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 248.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.18
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The IUPAC name of 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate (CID 123390243) is 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate.

What is the SMILES notation for 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The canonical SMILES for 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate is CCN1CC(C)(Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)nc5c4C(=O)N(C)CC(C)(C)O5)cc3F)cnc2C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3)c2C1=O.

What is the InChIKey of 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The InChIKey is XASAQAUGZLRZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63FN12O10/c1-7-66-29-55(5,78-47-43(49(66)71)44(31-8-11-34(12-9-31)59-53(73)75-19-18-69)62-51(64-47)68-36-13-14-37(68)27-74-26-36)22-33-20-35(23-57-30(33)2)58-52(72)60-41-17-10-32(21-40(41)56)45-42-46(77-54(3,4)28-65(6)48(42)70)63-50(61-45)67-24-38-15-16-39(25-67)76-38/h8-12,17,20-21,23,36-39,69H,7,13-16,18-19,22,24-29H2,1-6H3,(H,59,73)(H2,58,60,72).

What are the key properties of 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate has a molecular weight of 1071.18 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123390243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).