8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H29ClIN3O4 — CID 88586505

About 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 88586505) has the molecular formula C27H29ClIN3O4 and a molecular weight of 621.90 g/mol. Its IUPAC name is 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 88586505
• Molecular Formula: C27H29ClIN3O4
• Molecular Weight: 621.90 g/mol
• Exact Mass: 621.09
• IUPAC Name: 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: Cc1ccc(Cl)c2c1C(CN1CCC3(CC1)CN(c1ccc(N4OCO4)cc1)C(=O)O3)=CI2C1CC1
• InChI: InChI=1S/C27H29ClIN3O4/c1-18-2-9-23(28)25-24(18)19(14-29(25)20-3-4-20)15-30-12-10-27(11-13-30)16-31(26(33)36-27)21-5-7-22(8-6-21)32-34-17-35-32/h2,5-9,14,20H,3-4,10-13,15-17H2,1H3
• InChIKey: XAHLETLJOVFPKC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 88586505) is 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(Cl)c2c1C(CN1CCC3(CC1)CN(c1ccc(N4OCO4)cc1)C(=O)O3)=CI2C1CC1.

What is the InChIKey of 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is XAHLETLJOVFPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClIN3O4/c1-18-2-9-23(28)25-24(18)19(14-29(25)20-3-4-20)15-30-12-10-27(11-13-30)16-31(26(33)36-27)21-5-7-22(8-6-21)32-34-17-35-32/h2,5-9,14,20H,3-4,10-13,15-17H2,1H3.

What are the key properties of 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 621.90 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 88586505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).