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

C20H23N5O2 — CID 121416421

IUPAC(5S)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C20H23N5O2/c1-2-25-19-15(12-21-25)11-18-22-16(19)9-6-10-27-13-17(23-20(26)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,2,6,9-10,13H2,1H3,(H2,22,23,24,26)/t17-/m1/s1
InChIKeyGSTLERVYSDFBNK-QGZVFWFLSA-N
MW365.44 g/mol
LogP3.28
Rot. Bonds2

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

(5S)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121416421) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (5S)-13-ethyl-5-phenyl-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)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121416421
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(5S)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C20H23N5O2/c1-2-25-19-15(12-21-25)11-18-22-16(19)9-6-10-27-13-17(23-20(26)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,2,6,9-10,13H2,1H3,(H2,22,23,24,26)/t17-/m1/s1
InChIKeyGSTLERVYSDFBNK-QGZVFWFLSA-N
XLogP3.28
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-13-ethyl-5-phenyl-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)-13-ethyl-5-phenyl-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)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121416421) is (5S)-13-ethyl-5-phenyl-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)-13-ethyl-5-phenyl-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)-13-ethyl-5-phenyl-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)CCCOC[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5S)-13-ethyl-5-phenyl-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 GSTLERVYSDFBNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-2-25-19-15(12-21-25)11-18-22-16(19)9-6-10-27-13-17(23-20(26)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,2,6,9-10,13H2,1H3,(H2,22,23,24,26)/t17-/m1/s1.
What are the key properties of (5S)-13-ethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5S)-13-ethyl-5-phenyl-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 365.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-13-ethyl-5-phenyl-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 121416421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).