(8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C43H42FN7O8 — CID 174047686

About (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 174047686) has the molecular formula C43H42FN7O8 and a molecular weight of 803.85 g/mol. Its IUPAC name is (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

• Compound Name: (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• PubChem CID: 174047686
• Molecular Formula: C43H42FN7O8
• Molecular Weight: 803.85 g/mol
• Exact Mass: 803.31
• IUPAC Name: (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
• SMILES: C[C@H]1CCCN2C(=O)N(c3ccc([N+](=O)[O-])c4ccc(OCCCCC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)cc34)C(=O)[C@H]12
• InChI: InChI=1S/C43H42FN7O8/c1-26-7-6-17-49-39(26)42(55)50(43(49)56)36-15-16-37(51(57)58)30-13-12-28(25-32(30)36)59-22-5-4-10-38(52)47-18-20-48(21-19-47)41(54)33-23-27(11-14-34(33)44)24-35-29-8-2-3-9-31(29)40(53)46-45-35/h2-3,8-9,11-16,23,25-26,39H,4-7,10,17-22,24H2,1H3,(H,46,53)/t26-,39-/m0/s1
• InChIKey: YRLXQUSZRMXUOK-BNCXPCJNSA-N
• XLogP: 5.82
• TPSA: 179.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.85
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The IUPAC name of (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 174047686) is (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

What is the SMILES notation for (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The canonical SMILES for (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is C[C@H]1CCCN2C(=O)N(c3ccc([N+](=O)[O-])c4ccc(OCCCCC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)cc34)C(=O)[C@H]12.

What is the InChIKey of (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

The InChIKey is YRLXQUSZRMXUOK-BNCXPCJNSA-N. The full InChI is InChI=1S/C43H42FN7O8/c1-26-7-6-17-49-39(26)42(55)50(43(49)56)36-15-16-37(51(57)58)30-13-12-28(25-32(30)36)59-22-5-4-10-38(52)47-18-20-48(21-19-47)41(54)33-23-27(11-14-34(33)44)24-35-29-8-2-3-9-31(29)40(53)46-45-35/h2-3,8-9,11-16,23,25-26,39H,4-7,10,17-22,24H2,1H3,(H,46,53)/t26-,39-/m0/s1.

What are the key properties of (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?

(8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 803.85 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 174047686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).