[4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate

C59H69FN12O10 — CID 123679214

About [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate

[4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate (PubChem CID 123679214) has the molecular formula C59H69FN12O10 and a molecular weight of 1125.27 g/mol. Its IUPAC name is [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
• PubChem CID: 123679214
• Molecular Formula: C59H69FN12O10
• Molecular Weight: 1125.27 g/mol
• Exact Mass: 1124.52
• IUPAC Name: [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
• SMILES: CCN1CC(C)(C)Oc2nc(N3CCOCC3C)nc(-c3ccc(NC(=O)OC4CC(CC5(C)CN(CC)C(=O)c6c(nc(N7CC8CC7C7CC7O8)nc6-c6ccc(NC(=O)CNc7ccncc7)c(F)c6)O5)CC4O)cc3)c2C1=O
• InChI: InChI=1S/C59H69FN12O10/c1-7-69-30-58(4,5)81-51-47(53(69)75)49(65-55(67-51)71-19-20-78-29-32(71)3)34-9-12-37(13-10-34)63-57(77)80-45-22-33(21-43(45)73)26-59(6)31-70(8-2)54(76)48-50(66-56(68-52(48)82-59)72-28-38-24-42(72)39-25-44(39)79-38)35-11-14-41(40(60)23-35)64-46(74)27-62-36-15-17-61-18-16-36/h9-18,23,32-33,38-39,42-45,73H,7-8,19-22,24-31H2,1-6H3,(H,61,62)(H,63,77)(H,64,74)
• InChIKey: OCQBOXDABKUFFG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 248.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.27
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The IUPAC name of [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate (CID 123679214) is [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate.

What is the SMILES notation for [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The canonical SMILES for [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate is CCN1CC(C)(C)Oc2nc(N3CCOCC3C)nc(-c3ccc(NC(=O)OC4CC(CC5(C)CN(CC)C(=O)c6c(nc(N7CC8CC7C7CC7O8)nc6-c6ccc(NC(=O)CNc7ccncc7)c(F)c6)O5)CC4O)cc3)c2C1=O.

What is the InChIKey of [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

The InChIKey is OCQBOXDABKUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69FN12O10/c1-7-69-30-58(4,5)81-51-47(53(69)75)49(65-55(67-51)71-19-20-78-29-32(71)3)34-9-12-37(13-10-34)63-57(77)80-45-22-33(21-43(45)73)26-59(6)31-70(8-2)54(76)48-50(66-56(68-52(48)82-59)72-28-38-24-42(72)39-25-44(39)79-38)35-11-14-41(40(60)23-35)64-46(74)27-62-36-15-17-61-18-16-36/h9-18,23,32-33,38-39,42-45,73H,7-8,19-22,24-31H2,1-6H3,(H,61,62)(H,63,77)(H,64,74).

What are the key properties of [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate?

[4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate has a molecular weight of 1125.27 g/mol, XLogP of 6.80, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-ethyl-4-[3-fluoro-4-[[2-(pyridin-4-ylamino)acetyl]amino]phenyl]-8-methyl-2-(5-oxa-8-azatricyclo[4.2.1.02,4]nonan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-hydroxycyclopentyl] N-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123679214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).