(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C21H24FN7O — CID 167251228

IUPAC(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCCN1NC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cnc2C[C@@H]1C
InChIInChI=1S/C21H24FN7O/c1-3-28-13(2)9-17-15(10-14(22)11-23-17)18-5-4-7-27(18)19-6-8-29-20(25-19)16(12-24-29)21(30)26-28/h6,8,10-13,18H,3-5,7,9H2,1-2H3,(H,26,30)/t13-,18?/m0/s1
InChIKeyYMDACBYDMPIIQJ-FVRDMJKUSA-N
MW409.47 g/mol
LogP2.52
Rot. Bonds1

About (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 167251228) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID167251228
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCCN1NC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cnc2C[C@@H]1C
InChIInChI=1S/C21H24FN7O/c1-3-28-13(2)9-17-15(10-14(22)11-23-17)18-5-4-7-27(18)19-6-8-29-20(25-19)16(12-24-29)21(30)26-28/h6,8,10-13,18H,3-5,7,9H2,1-2H3,(H,26,30)/t13-,18?/m0/s1
InChIKeyYMDACBYDMPIIQJ-FVRDMJKUSA-N
XLogP2.52
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 167251228) is (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is CCN1NC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cnc2C[C@@H]1C.
What is the InChIKey of (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 YMDACBYDMPIIQJ-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-3-28-13(2)9-17-15(10-14(22)11-23-17)18-5-4-7-27(18)19-6-8-29-20(25-19)16(12-24-29)21(30)26-28/h6,8,10-13,18H,3-5,7,9H2,1-2H3,(H,26,30)/t13-,18?/m0/s1.
What are the key properties of (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 409.47 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[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 167251228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).