(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C23H27N7O2 — CID 67349281

IUPAC(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(C)C)n3)c1)C2=O
InChIInChI=1S/C23H27N7O2/c1-4-24-23-25-12-18-20(27-23)29-10-6-9-17(29)13-30(22(18)31)16-8-5-7-15(11-16)19-26-21(14(2)3)32-28-19/h5,7-8,11-12,14,17H,4,6,9-10,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyMKMYJSJBEBIHKF-KRWDZBQOSA-N
MW433.52 g/mol
LogP3.71
Rot. Bonds5

About (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67349281) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67349281
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(C)C)n3)c1)C2=O
InChIInChI=1S/C23H27N7O2/c1-4-24-23-25-12-18-20(27-23)29-10-6-9-17(29)13-30(22(18)31)16-8-5-7-15(11-16)19-26-21(14(2)3)32-28-19/h5,7-8,11-12,14,17H,4,6,9-10,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyMKMYJSJBEBIHKF-KRWDZBQOSA-N
XLogP3.71
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

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CID 25127852
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CID 71468950
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(6S)-8-(3-methyl-4-oxoquinazolin-8-yl)-13-(propylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
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(6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
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Frequently Asked Questions

What is the IUPAC name of (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67349281) is (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C(C)C)n3)c1)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is MKMYJSJBEBIHKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-4-24-23-25-12-18-20(27-23)29-10-6-9-17(29)13-30(22(18)31)16-8-5-7-15(11-16)19-26-21(14(2)3)32-28-19/h5,7-8,11-12,14,17H,4,6,9-10,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 433.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 67349281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).