(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C20H21FN6O — CID 156622119

IUPAC(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILES[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1/i2D2,4D2,5D2
InChIKeyOEBIHOVSAMBXIB-XQSZEXFWSA-N
MW386.46 g/mol
LogP2.67
Rot. Bonds

About (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 156622119) has the molecular formula C20H21FN6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

Compound Name(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID156622119
Molecular FormulaC20H21FN6O
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILES[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1/i2D2,4D2,5D2
InChIKeyOEBIHOVSAMBXIB-XQSZEXFWSA-N
XLogP2.67
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The IUPAC name of (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 156622119) is (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.
What is the SMILES notation for (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The canonical SMILES for (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is [2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.
What is the InChIKey of (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The InChIKey is OEBIHOVSAMBXIB-XQSZEXFWSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1/i2D2,4D2,5D2.
What are the key properties of (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 386.46 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 156622119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).