(14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C28H32ClFN6O4 — CID 135115704

About (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135115704) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135115704
• Molecular Formula: C28H32ClFN6O4
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.22
• IUPAC Name: (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)Cc1c(F)cccc1Cl)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C28H32ClFN6O4/c1-18-8-9-21-25(14-18)40-13-5-12-36-17-20(33-34-36)16-35(11-4-10-31-27(38)19(2)32-28(21)39)26(37)15-22-23(29)6-3-7-24(22)30/h3,6-9,14,17,19H,4-5,10-13,15-16H2,1-2H3,(H,31,38)(H,32,39)/t19-/m1/s1
• InChIKey: BMFKFSFUCXCWIC-LJQANCHMSA-N
• XLogP: 3.06
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135115704) is (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)Cc1c(F)cccc1Cl)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is BMFKFSFUCXCWIC-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-18-8-9-21-25(14-18)40-13-5-12-36-17-20(33-34-36)16-35(11-4-10-31-27(38)19(2)32-28(21)39)26(37)15-22-23(29)6-3-7-24(22)30/h3,6-9,14,17,19H,4-5,10-13,15-16H2,1-2H3,(H,31,38)(H,32,39)/t19-/m1/s1.

What are the key properties of (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 571.05 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-20-[2-(2-chloro-6-fluorophenyl)acetyl]-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135115704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).