1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione

C51H61FN8O4 — CID 177363930

About 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177363930) has the molecular formula C51H61FN8O4 and a molecular weight of 869.10 g/mol. Its IUPAC name is 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177363930
• Molecular Formula: C51H61FN8O4
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.48
• IUPAC Name: 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cc2c(nc1Nc1ccc(CC(=O)N3CCC(CCC4CC5C(Cc6ccc(N7CCC(=O)NC7=O)cc6)C5C4)[C@@H](C)C3)c(F)c1)CN(c1cnc3c(c1C)NCCO3)CC2
• InChI: InChI=1S/C51H61FN8O4/c1-4-34-24-37-14-17-58(45-27-54-50-48(31(45)3)53-16-20-64-50)29-44(37)56-49(34)55-38-10-9-36(43(52)26-38)25-47(62)59-18-13-35(30(2)28-59)8-5-33-22-41-40(42(41)23-33)21-32-6-11-39(12-7-32)60-19-15-46(61)57-51(60)63/h6-7,9-12,24,26-27,30,33,35,40-42,53H,4-5,8,13-23,25,28-29H2,1-3H3,(H,55,56)(H,57,61,63)/t30-,33?,35?,40?,41?,42?/m0/s1
• InChIKey: JTLWAOIROYXNJQ-JFKBKCEASA-N
• XLogP: 8.37
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.10
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione (CID 177363930) is 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione is CCc1cc2c(nc1Nc1ccc(CC(=O)N3CCC(CCC4CC5C(Cc6ccc(N7CCC(=O)NC7=O)cc6)C5C4)[C@@H](C)C3)c(F)c1)CN(c1cnc3c(c1C)NCCO3)CC2.

What is the InChIKey of 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is JTLWAOIROYXNJQ-JFKBKCEASA-N. The full InChI is InChI=1S/C51H61FN8O4/c1-4-34-24-37-14-17-58(45-27-54-50-48(31(45)3)53-16-20-64-50)29-44(37)56-49(34)55-38-10-9-36(43(52)26-38)25-47(62)59-18-13-35(30(2)28-59)8-5-33-22-41-40(42(41)23-33)21-32-6-11-39(12-7-32)60-19-15-46(61)57-51(60)63/h6-7,9-12,24,26-27,30,33,35,40-42,53H,4-5,8,13-23,25,28-29H2,1-3H3,(H,55,56)(H,57,61,63)/t30-,33?,35?,40?,41?,42?/m0/s1.

What are the key properties of 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 869.10 g/mol, XLogP of 8.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[2-[(3R)-1-[2-[4-[[3-ethyl-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]amino]-2-fluorophenyl]acetyl]-3-methylpiperidin-4-yl]ethyl]-6-bicyclo[3.1.0]hexanyl]methyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).