(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

C21H20FN5O2 — CID 139553862

About (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (PubChem CID 139553862) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.

Molecular Properties

• Compound Name: (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
• PubChem CID: 139553862
• Molecular Formula: C21H20FN5O2
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.16
• IUPAC Name: (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
• SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCC3C[C@]32c2cc(F)ccc2O1
• InChI: InChI=1S/C21H20FN5O2/c1-12-10-23-20(28)15-11-24-27-7-5-18(25-19(15)27)26-6-4-13-9-21(13,26)16-8-14(22)2-3-17(16)29-12/h2-3,5,7-8,11-13H,4,6,9-10H2,1H3,(H,23,28)/t12-,13?,21+/m0/s1
• InChIKey: HIRFIYWYKHALSZ-UFEOEHRKSA-N
• XLogP: 2.50
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?

The IUPAC name of (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (CID 139553862) is (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.

What is the SMILES notation for (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?

The canonical SMILES for (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is C[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCC3C[C@]32c2cc(F)ccc2O1.

What is the InChIKey of (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?

The InChIKey is HIRFIYWYKHALSZ-UFEOEHRKSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12-10-23-20(28)15-11-24-27-7-5-18(25-19(15)27)26-6-4-13-9-21(13,26)16-8-14(22)2-3-17(16)29-12/h2-3,5,7-8,11-13H,4,6,9-10H2,1H3,(H,23,28)/t12-,13?,21+/m0/s1.

What are the key properties of (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?

(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one has a molecular weight of 393.42 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 139553862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).