4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide

C28H36FIN6O4 — CID 163793435

About 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide

4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide (PubChem CID 163793435) has the molecular formula C28H36FIN6O4 and a molecular weight of 666.54 g/mol. Its IUPAC name is 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide
• PubChem CID: 163793435
• Molecular Formula: C28H36FIN6O4
• Molecular Weight: 666.54 g/mol
• Exact Mass: 666.18
• IUPAC Name: 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide
• SMILES: C=I[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCCC[C@H]4O)cc3OC)ncc2N(C)C1=O
• InChI: InChI=1S/C28H36FIN6O4/c1-30-28(29)16-36(18-8-4-5-9-18)24-21(35(2)26(28)39)15-31-27(34-24)33-20-13-12-17(14-23(20)40-3)25(38)32-19-10-6-7-11-22(19)37/h12-15,18-19,22,37H,1,4-11,16H2,2-3H3,(H,32,38)(H,31,33,34)/t19?,22-,28-/m1/s1
• InChIKey: MYTSEELERBRZAV-BPOPEMNPSA-N
• XLogP: 4.06
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide (CID 163793435) is 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide is C=I[C@]1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCCC[C@H]4O)cc3OC)ncc2N(C)C1=O.

What is the InChIKey of 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide?

The InChIKey is MYTSEELERBRZAV-BPOPEMNPSA-N. The full InChI is InChI=1S/C28H36FIN6O4/c1-30-28(29)16-36(18-8-4-5-9-18)24-21(35(2)26(28)39)15-31-27(34-24)33-20-13-12-17(14-23(20)40-3)25(38)32-19-10-6-7-11-22(19)37/h12-15,18-19,22,37H,1,4-11,16H2,2-3H3,(H,32,38)(H,31,33,34)/t19?,22-,28-/m1/s1.

What are the key properties of 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide?

4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide has a molecular weight of 666.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-7-(methylidene-λ3-iodanyl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[(2R)-2-hydroxycyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 163793435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).