(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one

C18H18N8O2 — CID 170209782

IUPAC(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
SMILESC[C@@H]1COCc2cc(c3nnn(C)c3c2)Nc2ccc3ncc(n3n2)C(=O)N1
InChIInChI=1S/C18H18N8O2/c1-10-8-28-9-11-5-12(17-13(6-11)25(2)24-22-17)21-15-3-4-16-19-7-14(18(27)20-10)26(16)23-15/h3-7,10H,8-9H2,1-2H3,(H,20,27)(H,21,23)/t10-/m1/s1
InChIKeyPIUIIZPULRGJDU-SNVBAGLBSA-N
MW378.40 g/mol
LogP1.40
Rot. Bonds

About (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one

(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one (PubChem CID 170209782) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one.

Molecular Properties

Compound Name(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
PubChem CID170209782
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one
SMILESC[C@@H]1COCc2cc(c3nnn(C)c3c2)Nc2ccc3ncc(n3n2)C(=O)N1
InChIInChI=1S/C18H18N8O2/c1-10-8-28-9-11-5-12(17-13(6-11)25(2)24-22-17)21-15-3-4-16-19-7-14(18(27)20-10)26(16)23-15/h3-7,10H,8-9H2,1-2H3,(H,20,27)(H,21,23)/t10-/m1/s1
InChIKeyPIUIIZPULRGJDU-SNVBAGLBSA-N
XLogP1.40
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The IUPAC name of (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one (CID 170209782) is (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one.
What is the SMILES notation for (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The canonical SMILES for (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one is C[C@@H]1COCc2cc(c3nnn(C)c3c2)Nc2ccc3ncc(n3n2)C(=O)N1.
What is the InChIKey of (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
The InChIKey is PIUIIZPULRGJDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18N8O2/c1-10-8-28-9-11-5-12(17-13(6-11)25(2)24-22-17)21-15-3-4-16-19-7-14(18(27)20-10)26(16)23-15/h3-7,10H,8-9H2,1-2H3,(H,20,27)(H,21,23)/t10-/m1/s1.
What are the key properties of (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one?
(14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one has a molecular weight of 378.40 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7,14-dimethyl-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-16-one is sourced from PubChem (CID 170209782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).