11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

C26H31FN6O4 — CID 154969797

About 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (PubChem CID 154969797) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

Molecular Properties

• Compound Name: 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
• PubChem CID: 154969797
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
• SMILES: CN1CCOCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CC(O)C4)cc1n3n2
• InChI: InChI=1S/C26H31FN6O4/c1-30-8-9-36-10-11-37-22-6-5-17(27)12-19(22)26(35)32-7-3-2-4-21(32)20-13-24-28-23(31-15-18(34)16-31)14-25(30)33(24)29-20/h5-6,12-14,18,21,34H,2-4,7-11,15-16H2,1H3
• InChIKey: OIRAAXOXEJYFFL-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 95.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The IUPAC name of 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (CID 154969797) is 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

What is the SMILES notation for 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The canonical SMILES for 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is CN1CCOCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CC(O)C4)cc1n3n2.

What is the InChIKey of 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The InChIKey is OIRAAXOXEJYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-30-8-9-36-10-11-37-22-6-5-17(27)12-19(22)26(35)32-7-3-2-4-21(32)20-13-24-28-23(31-15-18(34)16-31)14-25(30)33(24)29-20/h5-6,12-14,18,21,34H,2-4,7-11,15-16H2,1H3.

What are the key properties of 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one has a molecular weight of 510.57 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is sourced from PubChem (CID 154969797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).