1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one

C58H80FN9O4 — CID 177356540

About 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one

1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one (PubChem CID 177356540) has the molecular formula C58H80FN9O4 and a molecular weight of 986.33 g/mol. Its IUPAC name is 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one
• PubChem CID: 177356540
• Molecular Formula: C58H80FN9O4
• Molecular Weight: 986.33 g/mol
• Exact Mass: 985.63
• IUPAC Name: 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one
• SMILES: C=C(/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N3CCC(CN4CCN(Cc5ccc6c(c5)C(C)(C)C(C)ON6C(CC)C(=O)CN)CC4)CC3)cc2C)CC1)/C(=C\C=N/C)n1cc(F)c(NC)cc1=O
• InChI: InChI=1S/C58H80FN9O4/c1-12-51(54(69)34-60)68-53-14-13-45(32-48(53)58(8,9)43(7)72-68)36-64-27-25-63(26-28-64)35-44-16-21-66(22-17-44)57(71)47-30-40(4)56(41(5)31-47)46-18-23-65(24-19-46)42(6)38(2)29-39(3)52(15-20-61-10)67-37-49(59)50(62-11)33-55(67)70/h13-15,18,20,29-33,37,42-44,51,62H,3,12,16-17,19,21-28,34-36,60H2,1-2,4-11H3/b38-29+,52-15+,61-20-
• InChIKey: MEHVGVWUYMLTRU-YVEMCQDGSA-N
• XLogP: 8.26
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.33
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one?

The IUPAC name of 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one (CID 177356540) is 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one.

What is the SMILES notation for 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one?

The canonical SMILES for 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one is C=C(/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N3CCC(CN4CCN(Cc5ccc6c(c5)C(C)(C)C(C)ON6C(CC)C(=O)CN)CC4)CC3)cc2C)CC1)/C(=C\C=N/C)n1cc(F)c(NC)cc1=O.

What is the InChIKey of 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one?

The InChIKey is MEHVGVWUYMLTRU-YVEMCQDGSA-N. The full InChI is InChI=1S/C58H80FN9O4/c1-12-51(54(69)34-60)68-53-14-13-45(32-48(53)58(8,9)43(7)72-68)36-64-27-25-63(26-28-64)35-44-16-21-66(22-17-44)57(71)47-30-40(4)56(41(5)31-47)46-18-23-65(24-19-46)42(6)38(2)29-39(3)52(15-20-61-10)67-37-49(59)50(62-11)33-55(67)70/h13-15,18,20,29-33,37,42-44,51,62H,3,12,16-17,19,21-28,34-36,60H2,1-2,4-11H3/b38-29+,52-15+,61-20-.

What are the key properties of 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one?

1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one has a molecular weight of 986.33 g/mol, XLogP of 8.26, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E,5E)-7-[4-[4-[4-[[4-[[1-(1-amino-2-oxopentan-3-yl)-3,4,4-trimethyl-3H-2,1-benzoxazin-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]-5-fluoro-4-(methylamino)pyridin-2-one is sourced from PubChem (CID 177356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).