methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate

C27H23FIN3O5 — CID 146543549

About methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate

methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate (PubChem CID 146543549) has the molecular formula C27H23FIN3O5 and a molecular weight of 615.40 g/mol. Its IUPAC name is methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate
• PubChem CID: 146543549
• Molecular Formula: C27H23FIN3O5
• Molecular Weight: 615.40 g/mol
• Exact Mass: 615.07
• IUPAC Name: methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C27H23FIN3O5/c1-13-23(31-20-10-7-16(29)12-19(20)28)22-24(37-26(13)34)21(14(2)32(25(22)33)18-8-9-18)15-5-4-6-17(11-15)30-27(35)36-3/h4-7,10-12,18,31H,8-9H2,1-3H3,(H,30,35)
• InChIKey: YZKMSPZXZLBFIO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate?

The IUPAC name of methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate (CID 146543549) is methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate is COC(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1.

What is the InChIKey of methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate?

The InChIKey is YZKMSPZXZLBFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FIN3O5/c1-13-23(31-20-10-7-16(29)12-19(20)28)22-24(37-26(13)34)21(14(2)32(25(22)33)18-8-9-18)15-5-4-6-17(11-15)30-27(35)36-3/h4-7,10-12,18,31H,8-9H2,1-3H3,(H,30,35).

What are the key properties of methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate?

methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate has a molecular weight of 615.40 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]carbamate is sourced from PubChem (CID 146543549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).