(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

C19H22N6O2 — CID 121416358

IUPAC(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
SMILESCCn1ncc2cc3nc(c21)NCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C19H22N6O2/c1-2-25-17-14(11-21-25)10-16-23-18(17)20-8-9-27-12-15(22-19(26)24-16)13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3,(H3,20,22,23,24,26)/t15-/m1/s1
InChIKeyJVTHXSIRYSQHTL-OAHLLOKOSA-N
MW366.43 g/mol
LogP2.76
Rot. Bonds2

About (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

(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 (PubChem CID 121416358) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121416358
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(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
SMILESCCn1ncc2cc3nc(c21)NCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C19H22N6O2/c1-2-25-17-14(11-21-25)10-16-23-18(17)20-8-9-27-12-15(22-19(26)24-16)13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3,(H3,20,22,23,24,26)/t15-/m1/s1
InChIKeyJVTHXSIRYSQHTL-OAHLLOKOSA-N
XLogP2.76
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1ncc2cc3nc(c21)NCCOC[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (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?
The InChIKey is JVTHXSIRYSQHTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-2-25-17-14(11-21-25)10-16-23-18(17)20-8-9-27-12-15(22-19(26)24-16)13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3,(H3,20,22,23,24,26)/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121416358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).