(3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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

C31H30FN5O6 — CID 164694859

IUPAC(3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cc3[nH]nc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H30FN5O6/c1-41-27-7-6-19-12-28(27)42-17-29(38)33-15-18-10-20(32)13-21(11-18)43-26-8-9-37(16-25(26)34-31(19)40)30(39)14-24-22-4-2-3-5-23(22)35-36-24/h2-7,10-13,25-26H,8-9,14-17H2,1H3,(H,33,38)(H,34,40)(H,35,36)/t25-,26+/m0/s1
InChIKeyATSQNYUEYBESRP-IZZNHLLZSA-N
MW587.61 g/mol
LogP2.74
Rot. Bonds3

About (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 164694859) has the molecular formula C31H30FN5O6 and a molecular weight of 587.61 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 CID164694859
Molecular FormulaC31H30FN5O6
Molecular Weight587.61 g/mol
Exact Mass587.22
IUPAC Name(3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)Cc3[nH]nc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H30FN5O6/c1-41-27-7-6-19-12-28(27)42-17-29(38)33-15-18-10-20(32)13-21(11-18)43-26-8-9-37(16-25(26)34-31(19)40)30(39)14-24-22-4-2-3-5-23(22)35-36-24/h2-7,10-13,25-26H,8-9,14-17H2,1H3,(H,33,38)(H,34,40)(H,35,36)/t25-,26+/m0/s1
InChIKeyATSQNYUEYBESRP-IZZNHLLZSA-N
XLogP2.74
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 164694859) is (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)Cc3[nH]nc4ccccc34)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 ATSQNYUEYBESRP-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H30FN5O6/c1-41-27-7-6-19-12-28(27)42-17-29(38)33-15-18-10-20(32)13-21(11-18)43-26-8-9-37(16-25(26)34-31(19)40)30(39)14-24-22-4-2-3-5-23(22)35-36-24/h2-7,10-13,25-26H,8-9,14-17H2,1H3,(H,33,38)(H,34,40)(H,35,36)/t25-,26+/m0/s1.
What are the key properties of (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 587.61 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-23-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 164694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).