4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione

C33H36FN5O5 — CID 10232426

IUPAC4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione
SMILESCCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCCCCNC(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C33H36FN5O5/c1-2-21-9-23(18-35-17-21)19-36-20-30(40)29-12-22-10-27(34)16-28(11-22)43-7-4-3-5-37-31(41)24-13-25(32(42)39-29)15-26(14-24)33-38-6-8-44-33/h6,8-11,13-18,29-30,36,40H,2-5,7,12,19-20H2,1H3,(H,37,41)(H,39,42)
InChIKeyJYUZWAXDODGXFI-UHFFFAOYSA-N
MW601.68 g/mol
LogP3.83
Rot. Bonds7

About 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione

4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione (PubChem CID 10232426) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione.

Molecular Properties

Compound Name4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione
PubChem CID10232426
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC Name4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione
SMILESCCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCCCCNC(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1
InChIInChI=1S/C33H36FN5O5/c1-2-21-9-23(18-35-17-21)19-36-20-30(40)29-12-22-10-27(34)16-28(11-22)43-7-4-3-5-37-31(41)24-13-25(32(42)39-29)15-26(14-24)33-38-6-8-44-33/h6,8-11,13-18,29-30,36,40H,2-5,7,12,19-20H2,1H3,(H,37,41)(H,39,42)
InChIKeyJYUZWAXDODGXFI-UHFFFAOYSA-N
XLogP3.83
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione?
The IUPAC name of 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione (CID 10232426) is 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione.
What is the SMILES notation for 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione?
The canonical SMILES for 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione is CCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCCCCNC(=O)c3cc(cc(-c4ncco4)c3)C(=O)N2)c1.
What is the InChIKey of 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione?
The InChIKey is JYUZWAXDODGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-2-21-9-23(18-35-17-21)19-36-20-30(40)29-12-22-10-27(34)16-28(11-22)43-7-4-3-5-37-31(41)24-13-25(32(42)39-29)15-26(14-24)33-38-6-8-44-33/h6,8-11,13-18,29-30,36,40H,2-5,7,12,19-20H2,1H3,(H,37,41)(H,39,42).
What are the key properties of 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione?
4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione has a molecular weight of 601.68 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-(1,3-oxazol-2-yl)-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(21),6(23),7,9,18(22),19-hexaene-2,17-dione is sourced from PubChem (CID 10232426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).