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

C24H24N4O3S — CID 2946743

IUPAC4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5)cnc4c23)CO1
InChIInChI=1S/C24H24N4O3S/c1-24(2)12-16-17(13-31-24)21(27-8-10-30-11-9-27)26-22-18(16)19-20(32-22)23(29)28(14-25-19)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyMVMLPBBDZUVBSA-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.68
Rot. Bonds2

About 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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 2946743) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID2946743
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5)cnc4c23)CO1
InChIInChI=1S/C24H24N4O3S/c1-24(2)12-16-17(13-31-24)21(27-8-10-30-11-9-27)26-22-18(16)19-20(32-22)23(29)28(14-25-19)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyMVMLPBBDZUVBSA-UHFFFAOYSA-N
XLogP3.68
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 2946743) is 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5)cnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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 MVMLPBBDZUVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24(2)12-16-17(13-31-24)21(27-8-10-30-11-9-27)26-22-18(16)19-20(32-22)23(29)28(14-25-19)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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 448.55 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-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 2946743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).