(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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
C32H30FN5O7 — CID 164696823
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@H]1NC2=O
InChIInChI=1S/C32H30FN5O7/c1-43-27-7-6-20-12-28(27)44-17-29(39)34-14-19-10-21(33)13-22(11-19)45-26-8-9-37(15-25(26)36-31(20)41)30(40)16-38-18-35-24-5-3-2-4-23(24)32(38)42/h2-7,10-13,18,25-26H,8-9,14-17H2,1H3,(H,34,39)(H,36,41)/t25-,26+/m0/s1
InChIKeyKMNWTFOKDJTLTO-IZZNHLLZSA-N
MW615.62 g/mol
LogP2.03
Rot. Bonds3
About (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 164696823) has the molecular formula C32H30FN5O7 and a molecular weight of 615.62 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 | 164696823 |
| Molecular Formula | C32H30FN5O7 |
| Molecular Weight | 615.62 g/mol |
| Exact Mass | 615.21 |
| IUPAC Name | (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)Cn3cnc4ccccc4c3=O)C[C@@H]1NC2=O |
| InChI | InChI=1S/C32H30FN5O7/c1-43-27-7-6-20-12-28(27)44-17-29(39)34-14-19-10-21(33)13-22(11-19)45-26-8-9-37(15-25(26)36-31(20)41)30(40)16-38-18-35-24-5-3-2-4-23(24)32(38)42/h2-7,10-13,18,25-26H,8-9,14-17H2,1H3,(H,34,39)(H,36,41)/t25-,26+/m0/s1 |
| InChIKey | KMNWTFOKDJTLTO-IZZNHLLZSA-N |
| XLogP | 2.03 |
| TPSA | 141.09 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 615.62 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 164696823) is (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)Cn3cnc4ccccc4c3=O)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 KMNWTFOKDJTLTO-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H30FN5O7/c1-43-27-7-6-20-12-28(27)44-17-29(39)34-14-19-10-21(33)13-22(11-19)45-26-8-9-37(15-25(26)36-31(20)41)30(40)16-38-18-35-24-5-3-2-4-23(24)32(38)42/h2-7,10-13,18,25-26H,8-9,14-17H2,1H3,(H,34,39)(H,36,41)/t25-,26+/m0/s1.
What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 615.62 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 164696823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164696823 — identifiers, structure, computed properties (public domain)
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