11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one

C21H23N7O — CID 166628512

IUPAC11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one
SMILESCN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCCC1=O
InChIInChI=1S/C21H23N7O/c1-26-13-19-18(12-27(2)25-19)14-7-16-17(10-23-21(16)22-8-14)15-9-24-28(11-15)6-4-3-5-20(26)29/h7-12H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyUXVJSLNUZNAQHS-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.97
Rot. Bonds

About 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one

11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one (PubChem CID 166628512) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one.

Molecular Properties

Compound Name11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one
PubChem CID166628512
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one
SMILESCN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCCC1=O
InChIInChI=1S/C21H23N7O/c1-26-13-19-18(12-27(2)25-19)14-7-16-17(10-23-21(16)22-8-14)15-9-24-28(11-15)6-4-3-5-20(26)29/h7-12H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyUXVJSLNUZNAQHS-UHFFFAOYSA-N
XLogP2.97
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one?
The IUPAC name of 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one (CID 166628512) is 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one.
What is the SMILES notation for 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one?
The canonical SMILES for 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one is CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCCC1=O.
What is the InChIKey of 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one?
The InChIKey is UXVJSLNUZNAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-26-13-19-18(12-27(2)25-19)14-7-16-17(10-23-21(16)22-8-14)15-9-24-28(11-15)6-4-3-5-20(26)29/h7-12H,3-6,13H2,1-2H3,(H,22,23).
What are the key properties of 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one?
11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one has a molecular weight of 389.46 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dimethyl-4,5,11,14,15,20,22-heptazapentacyclo[16.5.2.12,5.013,17.021,24]hexacosa-1(23),2(26),3,13,16,18(25),19,21(24)-octaen-10-one is sourced from PubChem (CID 166628512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).