4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C25H27N3O3 — CID 42535243

IUPAC4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC(C)c1nc2oc3c(=O)n(CCc4ccccc4)cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C25H27N3O3/c1-15(2)20-18-13-30-25(3,4)12-17(18)19-21-22(31-23(19)27-20)24(29)28(14-26-21)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3
InChIKeyFJIFKLOTHZSMGL-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.76
Rot. Bonds4

About 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 42535243) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID42535243
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC(C)c1nc2oc3c(=O)n(CCc4ccccc4)cnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C25H27N3O3/c1-15(2)20-18-13-30-25(3,4)12-17(18)19-21-22(31-23(19)27-20)24(29)28(14-26-21)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3
InChIKeyFJIFKLOTHZSMGL-UHFFFAOYSA-N
XLogP4.76
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Related Compounds

5,5-dimethyl-14-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4886721
2-[8-(furan-2-yl)-4,4-dimethyl-13-oxo-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl]-N-phenylacetamide
CID 42537121
8-(furan-2-yl)-4,4,14-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 42535471
N-(2-methoxyphenyl)-2-(4,4,8-trimethyl-13-oxo-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-14-yl)acetamide
CID 42536378
4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 23993870
7-(2-methylpropyl)-13-phenacyl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 42537060
N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
CID 1389582
ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 666164
14-hexadecyl-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4891042
1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol
CID 4859557
14-[(2-chlorophenyl)methyl]-8-methyl-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 42537039
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4891191

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 42535243) is 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CC(C)c1nc2oc3c(=O)n(CCc4ccccc4)cnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is FJIFKLOTHZSMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15(2)20-18-13-30-25(3,4)12-17(18)19-21-22(31-23(19)27-20)24(29)28(14-26-21)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 417.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-14-(2-phenylethyl)-8-propan-2-yl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 42535243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).