4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide

C28H39FN8O3+2 — CID 78225497

About 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide

4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide (PubChem CID 78225497) has the molecular formula C28H39FN8O3+2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide
• PubChem CID: 78225497
• Molecular Formula: C28H39FN8O3+2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.31
• IUPAC Name: 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide
• SMILES: C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)N[NH+]4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O
• InChI: InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/p+2/t28-/m1/s1
• InChIKey: IVRPFXYSCCXTAK-MUUNZHRXSA-P
• XLogP: -0.09
• TPSA: 108.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide?

The IUPAC name of 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide (CID 78225497) is 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide.

What is the SMILES notation for 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide?

The canonical SMILES for 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide is C=C[C@@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)N[NH+]4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O.

What is the InChIKey of 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide?

The InChIKey is IVRPFXYSCCXTAK-MUUNZHRXSA-P. The full InChI is InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/p+2/t28-/m1/s1.

What are the key properties of 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide?

4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide has a molecular weight of 554.67 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazine-1,4-diium-1-yl)benzamide is sourced from PubChem (CID 78225497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).