4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H26FN3O4S — CID 69085061

About 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69085061) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 69085061
• Molecular Formula: C26H26FN3O4S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cc(F)cnc5c4)cc3)CC2)CN1C1CC1
• InChI: InChI=1S/C26H26FN3O4S/c27-21-13-20-2-1-19(14-24(20)28-15-21)18-3-7-23(8-4-18)35(32,33)29-11-9-26(10-12-29)17-30(22-5-6-22)25(31)16-34-26/h1-4,7-8,13-15,22H,5-6,9-12,16-17H2
• InChIKey: YKSKPUXKTJCCPM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69085061) is 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cc(F)cnc5c4)cc3)CC2)CN1C1CC1.

What is the InChIKey of 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is YKSKPUXKTJCCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c27-21-13-20-2-1-19(14-24(20)28-15-21)18-3-7-23(8-4-18)35(32,33)29-11-9-26(10-12-29)17-30(22-5-6-22)25(31)16-34-26/h1-4,7-8,13-15,22H,5-6,9-12,16-17H2.

What are the key properties of 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?

4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 495.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69085061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).