(3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C31H30FN5O7 — CID 164696144

About (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164696144) has the molecular formula C31H30FN5O7 and a molecular weight of 603.61 g/mol. Its IUPAC name is (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164696144
• Molecular Formula: C31H30FN5O7
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.21
• IUPAC Name: (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cc(C)nc4onc(C)c34)C[C@@H]1NC2=O
• InChI: InChI=1S/C31H30FN5O7/c1-16-8-22(28-17(2)36-44-30(28)34-16)31(40)37-7-6-24-23(14-37)35-29(39)19-4-5-25(41-3)26(11-19)42-15-27(38)33-13-18-9-20(32)12-21(10-18)43-24/h4-5,8-12,23-24H,6-7,13-15H2,1-3H3,(H,33,38)(H,35,39)/t23-,24+/m0/s1
• InChIKey: IRTSCVJVCNJVRQ-BJKOFHAPSA-N
• XLogP: 3.09
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164696144) is (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cc(C)nc4onc(C)c34)C[C@@H]1NC2=O.

What is the InChIKey of (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is IRTSCVJVCNJVRQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H30FN5O7/c1-16-8-22(28-17(2)36-44-30(28)34-16)31(40)37-7-6-24-23(14-37)35-29(39)19-4-5-25(41-3)26(11-19)42-15-27(38)33-13-18-9-20(32)12-21(10-18)43-24/h4-5,8-12,23-24H,6-7,13-15H2,1-3H3,(H,33,38)(H,35,39)/t23-,24+/m0/s1.

What are the key properties of (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 603.61 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164696144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).