(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

C21H24FN5O4 — CID 121428526

IUPAC(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(OC)c(F)c1)NC(=O)N3
InChIInChI=1S/C21H24FN5O4/c1-3-27-20-13(9-23-27)7-19-24-16(20)8-14(28)10-31-11-17(25-21(29)26-19)12-4-5-18(30-2)15(22)6-12/h4-7,9,14,17,28H,3,8,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,17+/m0/s1
InChIKeyABTYOLPYCNKOPC-WMLDXEAASA-N
MW429.45 g/mol
LogP2.40
Rot. Bonds3

About (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121428526) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.

Molecular Properties

Compound Name(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121428526
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(OC)c(F)c1)NC(=O)N3
InChIInChI=1S/C21H24FN5O4/c1-3-27-20-13(9-23-27)7-19-24-16(20)8-14(28)10-31-11-17(25-21(29)26-19)12-4-5-18(30-2)15(22)6-12/h4-7,9,14,17,28H,3,8,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,17+/m0/s1
InChIKeyABTYOLPYCNKOPC-WMLDXEAASA-N
XLogP2.40
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The IUPAC name of (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121428526) is (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.
What is the SMILES notation for (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The canonical SMILES for (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is CCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1ccc(OC)c(F)c1)NC(=O)N3.
What is the InChIKey of (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The InChIKey is ABTYOLPYCNKOPC-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-3-27-20-13(9-23-27)7-19-24-16(20)8-14(28)10-31-11-17(25-21(29)26-19)12-4-5-18(30-2)15(22)6-12/h4-7,9,14,17,28H,3,8,10-11H2,1-2H3,(H2,24,25,26,29)/t14-,17+/m0/s1.
What are the key properties of (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one has a molecular weight of 429.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is sourced from PubChem (CID 121428526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).