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

C20H23N5O3 — CID 121428534

IUPAC(5S,9S)-13-ethyl-9-hydroxy-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)C[C@H](O)COC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C20H23N5O3/c1-2-25-19-14(10-21-25)8-18-22-16(19)9-15(26)11-28-12-17(23-20(27)24-18)13-6-4-3-5-7-13/h3-8,10,15,17,26H,2,9,11-12H2,1H3,(H2,22,23,24,27)/t15-,17+/m0/s1
InChIKeyUTWGDHYJGPNNID-DOTOQJQBSA-N
MW381.44 g/mol
LogP2.25
Rot. Bonds2

About (5S,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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 121428534) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (5S,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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 CID121428534
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(5S,9S)-13-ethyl-9-hydroxy-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)C[C@H](O)COC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C20H23N5O3/c1-2-25-19-14(10-21-25)8-18-22-16(19)9-15(26)11-28-12-17(23-20(27)24-18)13-6-4-3-5-7-13/h3-8,10,15,17,26H,2,9,11-12H2,1H3,(H2,22,23,24,27)/t15-,17+/m0/s1
InChIKeyUTWGDHYJGPNNID-DOTOQJQBSA-N
XLogP2.25
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,9S)-13-ethyl-9-hydroxy-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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Related Compounds

(5S,9S)-5-(3-chlorophenyl)-13-ethyl-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 121428523
(5R)-13-ethyl-6,6-dimethyl-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 121416353
(5S)-13-ethyl-5-phenyl-7-oxa-2,4,10,13,14,18-hexazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
CID 121416358
(5R,6R)-13-ethyl-6-(hydroxymethyl)-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 121416382
(5S)-13-ethyl-6,6-dimethyl-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 121416413
(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
(5S)-13-methyl-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 121416436
(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
(5S,9S)-5-(4-chloro-3-fluorophenyl)-13-ethyl-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 121428528
(5S,9R)-13-ethyl-9-hydroxy-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 121428532
(5S,6S)-13-ethyl-6-(hydroxymethyl)-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 121428533
(5R,6R)-13-ethyl-6-[(1R)-1-hydroxyethyl]-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 121428535

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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 121428534) is (5S,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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)C[C@H](O)COC[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5S,9S)-13-ethyl-9-hydroxy-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 UTWGDHYJGPNNID-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-25-19-14(10-21-25)8-18-22-16(19)9-15(26)11-28-12-17(23-20(27)24-18)13-6-4-3-5-7-13/h3-8,10,15,17,26H,2,9,11-12H2,1H3,(H2,22,23,24,27)/t15-,17+/m0/s1.
What are the key properties of (5S,9S)-13-ethyl-9-hydroxy-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,9S)-13-ethyl-9-hydroxy-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 381.44 g/mol, XLogP of 2.25, 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-9-hydroxy-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 121428534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).