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

C20H22FN5O3 — CID 121428621

IUPAC(5S,9S)-13-ethyl-5-(3-fluorophenyl)-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](c1cccc(F)c1)NC(=O)N3
InChIInChI=1S/C20H22FN5O3/c1-2-26-19-13(9-22-26)7-18-23-16(19)8-15(27)10-29-11-17(24-20(28)25-18)12-4-3-5-14(21)6-12/h3-7,9,15,17,27H,2,8,10-11H2,1H3,(H2,23,24,25,28)/t15-,17+/m0/s1
InChIKeyOWXNKLINHJEQGS-DOTOQJQBSA-N
MW399.43 g/mol
LogP2.39
Rot. Bonds2

About (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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-fluorophenyl)-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 121428621) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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-fluorophenyl)-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 CID121428621
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name(5S,9S)-13-ethyl-5-(3-fluorophenyl)-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](c1cccc(F)c1)NC(=O)N3
InChIInChI=1S/C20H22FN5O3/c1-2-26-19-13(9-22-26)7-18-23-16(19)8-15(27)10-29-11-17(24-20(28)25-18)12-4-3-5-14(21)6-12/h3-7,9,15,17,27H,2,8,10-11H2,1H3,(H2,23,24,25,28)/t15-,17+/m0/s1
InChIKeyOWXNKLINHJEQGS-DOTOQJQBSA-N
XLogP2.39
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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-fluorophenyl)-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 121428621) is (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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](c1cccc(F)c1)NC(=O)N3.
What is the InChIKey of (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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 OWXNKLINHJEQGS-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-2-26-19-13(9-22-26)7-18-23-16(19)8-15(27)10-29-11-17(24-20(28)25-18)12-4-3-5-14(21)6-12/h3-7,9,15,17,27H,2,8,10-11H2,1H3,(H2,23,24,25,28)/t15-,17+/m0/s1.
What are the key properties of (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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-fluorophenyl)-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 399.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-13-ethyl-5-(3-fluorophenyl)-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 121428621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).