(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one

C20H23FN6O2 — CID 142589500

IUPAC(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one
SMILESCC1C[C@@H]2c3cc(F)cnc3OC(C)CNC(=O)C3=C4N=C(C=CN4NC3)N2C1
InChIInChI=1S/C20H23FN6O2/c1-11-5-16-14-6-13(21)8-23-20(14)29-12(2)7-22-19(28)15-9-24-27-4-3-17(25-18(15)27)26(16)10-11/h3-4,6,8,11-12,16,24H,5,7,9-10H2,1-2H3,(H,22,28)/t11?,12?,16-/m1/s1
InChIKeyUUQHHCULVVMECI-ZEPSKSRBSA-N
MW398.44 g/mol
LogP1.46
Rot. Bonds

About (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one

(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one (PubChem CID 142589500) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one.

Molecular Properties

Compound Name(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one
PubChem CID142589500
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one
SMILESCC1C[C@@H]2c3cc(F)cnc3OC(C)CNC(=O)C3=C4N=C(C=CN4NC3)N2C1
InChIInChI=1S/C20H23FN6O2/c1-11-5-16-14-6-13(21)8-23-20(14)29-12(2)7-22-19(28)15-9-24-27-4-3-17(25-18(15)27)26(16)10-11/h3-4,6,8,11-12,16,24H,5,7,9-10H2,1-2H3,(H,22,28)/t11?,12?,16-/m1/s1
InChIKeyUUQHHCULVVMECI-ZEPSKSRBSA-N
XLogP1.46
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one?
The IUPAC name of (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one (CID 142589500) is (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one.
What is the SMILES notation for (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one?
The canonical SMILES for (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one is CC1C[C@@H]2c3cc(F)cnc3OC(C)CNC(=O)C3=C4N=C(C=CN4NC3)N2C1.
What is the InChIKey of (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one?
The InChIKey is UUQHHCULVVMECI-ZEPSKSRBSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-11-5-16-14-6-13(21)8-23-20(14)29-12(2)7-22-19(28)15-9-24-27-4-3-17(25-18(15)27)26(16)10-11/h3-4,6,8,11-12,16,24H,5,7,9-10H2,1-2H3,(H,22,28)/t11?,12?,16-/m1/s1.
What are the key properties of (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one?
(6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one has a molecular weight of 398.44 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-4,14-dimethyl-13-oxa-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),22-hexaen-17-one is sourced from PubChem (CID 142589500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).