24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

C27H31FN6O4 — CID 154969932

About 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (PubChem CID 154969932) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

Molecular Properties

• Compound Name: 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• PubChem CID: 154969932
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• SMILES: O=C1COc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(C4CC4)cc(n3n2)N(CCO)CCN1
• InChI: InChI=1S/C27H31FN6O4/c28-18-6-7-23-19(13-18)27(37)33-9-2-1-3-22(33)21-14-24-30-20(17-4-5-17)15-26(34(24)31-21)32(11-12-35)10-8-29-25(36)16-38-23/h6-7,13-15,17,22,35H,1-5,8-12,16H2,(H,29,36)
• InChIKey: OQYBDZCAHWXETN-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The IUPAC name of 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (CID 154969932) is 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

What is the SMILES notation for 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The canonical SMILES for 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is O=C1COc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(C4CC4)cc(n3n2)N(CCO)CCN1.

What is the InChIKey of 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The InChIKey is OQYBDZCAHWXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c28-18-6-7-23-19(13-18)27(37)33-9-2-1-3-22(33)21-14-24-30-20(17-4-5-17)15-26(34(24)31-21)32(11-12-35)10-8-29-25(36)16-38-23/h6-7,13-15,17,22,35H,1-5,8-12,16H2,(H,29,36).

What are the key properties of 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione has a molecular weight of 522.58 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is sourced from PubChem (CID 154969932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).