(3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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

C27H27FN4O7 — CID 164697348

IUPAC(3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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)c3ocnc3C)C[C@@H]1NC2=O
InChIInChI=1S/C27H27FN4O7/c1-15-25(38-14-30-15)27(35)32-6-5-21-20(12-32)31-26(34)17-3-4-22(36-2)23(9-17)37-13-24(33)29-11-16-7-18(28)10-19(8-16)39-21/h3-4,7-10,14,20-21H,5-6,11-13H2,1-2H3,(H,29,33)(H,31,34)/t20-,21+/m0/s1
InChIKeyPHDMHENISFXRBQ-LEWJYISDSA-N
MW538.53 g/mol
LogP2.23
Rot. Bonds2

About (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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 164697348) has the molecular formula C27H27FN4O7 and a molecular weight of 538.53 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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 CID164697348
Molecular FormulaC27H27FN4O7
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name(3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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)c3ocnc3C)C[C@@H]1NC2=O
InChIInChI=1S/C27H27FN4O7/c1-15-25(38-14-30-15)27(35)32-6-5-21-20(12-32)31-26(34)17-3-4-22(36-2)23(9-17)37-13-24(33)29-11-16-7-18(28)10-19(8-16)39-21/h3-4,7-10,14,20-21H,5-6,11-13H2,1-2H3,(H,29,33)(H,31,34)/t20-,21+/m0/s1
InChIKeyPHDMHENISFXRBQ-LEWJYISDSA-N
XLogP2.23
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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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Related Compounds

(3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-3-carbonyl)-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 164694855
(3R,8S)-6-acetyl-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 164693867
(3R,8S)-6-(5-chloropyridine-2-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 163314475
(3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-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 164699786
(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
(3R,8S)-23-fluoro-14-methoxy-6-(1-methyl-2-oxopyridine-4-carbonyl)-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 163314296
(3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-carbonyl)-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 164691483
(3R,8S)-6-(6-aminopyridine-2-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;formic acid
CID 166600118
(3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-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 164689767
(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-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 164699151
5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-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-6-carbonyl]-1H-pyrrole-3-carbonitrile
CID 164691814
(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

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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 164697348) is (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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)c3ocnc3C)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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 PHDMHENISFXRBQ-LEWJYISDSA-N. The full InChI is InChI=1S/C27H27FN4O7/c1-15-25(38-14-30-15)27(35)32-6-5-21-20(12-32)31-26(34)17-3-4-22(36-2)23(9-17)37-13-24(33)29-11-16-7-18(28)10-19(8-16)39-21/h3-4,7-10,14,20-21H,5-6,11-13H2,1-2H3,(H,29,33)(H,31,34)/t20-,21+/m0/s1.
What are the key properties of (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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-(4-methyl-1,3-oxazole-5-carbonyl)-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 538.53 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-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 164697348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).