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

C24H23N3O3 — CID 42537060

IUPAC7-(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
SMILESCC(C)Cc1nc2oc3c(=O)n(CC(=O)c4ccccc4)cnc3c2c2c1CCC2
InChIInChI=1S/C24H23N3O3/c1-14(2)11-18-16-9-6-10-17(16)20-21-22(30-23(20)26-18)24(29)27(13-25-21)12-19(28)15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3
InChIKeyCBXRVMDGQHSKOK-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 42537060) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID42537060
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name7-(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
SMILESCC(C)Cc1nc2oc3c(=O)n(CC(=O)c4ccccc4)cnc3c2c2c1CCC2
InChIInChI=1S/C24H23N3O3/c1-14(2)11-18-16-9-6-10-17(16)20-21-22(30-23(20)26-18)24(29)27(13-25-21)12-19(28)15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3
InChIKeyCBXRVMDGQHSKOK-UHFFFAOYSA-N
XLogP4.11
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1nc2oc3c(=O)n(CC(=O)c4ccccc4)cnc3c2c2c1CCC2.
What is the InChIKey of 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?
The InChIKey is CBXRVMDGQHSKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-14(2)11-18-16-9-6-10-17(16)20-21-22(30-23(20)26-18)24(29)27(13-25-21)12-19(28)15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 401.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42537060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).