1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione

C47H57F2N9O5 — CID 176562845

About 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione

1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562845) has the molecular formula C47H57F2N9O5 and a molecular weight of 866.03 g/mol. Its IUPAC name is 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562845
• Molecular Formula: C47H57F2N9O5
• Molecular Weight: 866.03 g/mol
• Exact Mass: 865.45
• IUPAC Name: 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione
• SMILES: COC1CC(c2ccc(C(=O)N3CCC(F)(CN4CCC(n5ccc6cc(N7CCC(=O)NC7=O)c(F)cc65)CC4)CC3)cc2C)CN(C(/C=C(\N)c2ccccc2O)=C(N)N)C1
• InChI: InChI=1S/C47H57F2N9O5/c1-29-21-31(7-8-35(29)32-22-34(63-2)27-56(26-32)41(44(51)52)25-38(50)36-5-3-4-6-42(36)59)45(61)55-19-13-47(49,14-20-55)28-54-15-10-33(11-16-54)57-17-9-30-23-40(37(48)24-39(30)57)58-18-12-43(60)53-46(58)62/h3-9,17,21,23-25,32-34,59H,10-16,18-20,22,26-28,50-52H2,1-2H3,(H,53,60,62)/b38-25-
• InChIKey: VUUPSIUQGUDAAI-NHXQZRDHSA-N
• XLogP: 5.41
• TPSA: 188.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione (CID 176562845) is 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione is COC1CC(c2ccc(C(=O)N3CCC(F)(CN4CCC(n5ccc6cc(N7CCC(=O)NC7=O)c(F)cc65)CC4)CC3)cc2C)CN(C(/C=C(\N)c2ccccc2O)=C(N)N)C1.

What is the InChIKey of 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is VUUPSIUQGUDAAI-NHXQZRDHSA-N. The full InChI is InChI=1S/C47H57F2N9O5/c1-29-21-31(7-8-35(29)32-22-34(63-2)27-56(26-32)41(44(51)52)25-38(50)36-5-3-4-6-42(36)59)45(61)55-19-13-47(49,14-20-55)28-54-15-10-33(11-16-54)57-17-9-30-23-40(37(48)24-39(30)57)58-18-12-43(60)53-46(58)62/h3-9,17,21,23-25,32-34,59H,10-16,18-20,22,26-28,50-52H2,1-2H3,(H,53,60,62)/b38-25-.

What are the key properties of 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione?

1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 866.03 g/mol, XLogP of 5.41, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-fluoro-1-[1-[[4-fluoro-1-[4-[5-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).