(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one

C20H21FN6O — CID 142589431

IUPAC(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one
SMILESCC1c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C
InChIInChI=1S/C20H21FN6O/c1-11-12(2)24-20(28)15-10-23-27-7-5-17(25-19(15)27)26-6-3-4-16(26)14-8-13(21)9-22-18(11)14/h5,7-12,16H,3-4,6H2,1-2H3,(H,24,28)/t11?,12-,16-/m1/s1
InChIKeyNWSVFOOWLYKCTQ-ZLXOECBPSA-N
MW380.43 g/mol
LogP2.84
Rot. Bonds

About (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one

(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one (PubChem CID 142589431) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one.

Molecular Properties

Compound Name(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one
PubChem CID142589431
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one
SMILESCC1c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C
InChIInChI=1S/C20H21FN6O/c1-11-12(2)24-20(28)15-10-23-27-7-5-17(25-19(15)27)26-6-3-4-16(26)14-8-13(21)9-22-18(11)14/h5,7-12,16H,3-4,6H2,1-2H3,(H,24,28)/t11?,12-,16-/m1/s1
InChIKeyNWSVFOOWLYKCTQ-ZLXOECBPSA-N
XLogP2.84
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one?
The IUPAC name of (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one (CID 142589431) is (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one.
What is the SMILES notation for (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one?
The canonical SMILES for (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one is CC1c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C.
What is the InChIKey of (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one?
The InChIKey is NWSVFOOWLYKCTQ-ZLXOECBPSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-11-12(2)24-20(28)15-10-23-27-7-5-17(25-19(15)27)26-6-3-4-16(26)14-8-13(21)9-22-18(11)14/h5,7-12,16H,3-4,6H2,1-2H3,(H,24,28)/t11?,12-,16-/m1/s1.
What are the key properties of (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one?
(6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one has a molecular weight of 380.43 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,14R)-9-fluoro-13,14-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.02,6.07,12.020,24]tetracosa-1(23),7(12),8,10,17(24),18,21-heptaen-16-one is sourced from PubChem (CID 142589431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).