(6S,14R)-9-fluoro-14-methyl-13-methylidene-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

C20H19FN6O — CID 142589466

IUPAC(6S,14R)-9-fluoro-14-methyl-13-methylidene-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
SMILESC=C1c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C
InChIInChI=1S/C20H19FN6O/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/h5,7-10,12,16H,1,3-4,6H2,2H3,(H,24,28)/t12-,16+/m1/s1
InChIKeyLRZIIOCAGKPJTG-WBMJQRKESA-N
MW378.41 g/mol
LogP2.75
Rot. Bonds

About (6S,14R)-9-fluoro-14-methyl-13-methylidene-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

(6S,14R)-9-fluoro-14-methyl-13-methylidene-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 142589466) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is (6S,14R)-9-fluoro-14-methyl-13-methylidene-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(6S,14R)-9-fluoro-14-methyl-13-methylidene-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 CID142589466
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name(6S,14R)-9-fluoro-14-methyl-13-methylidene-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
SMILESC=C1c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C
InChIInChI=1S/C20H19FN6O/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/h5,7-10,12,16H,1,3-4,6H2,2H3,(H,24,28)/t12-,16+/m1/s1
InChIKeyLRZIIOCAGKPJTG-WBMJQRKESA-N
XLogP2.75
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,14R)-9-fluoro-14-methyl-13-methylidene-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

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Related Compounds

(15R)-13,13,14,14-tetradeuterio-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 156622113
(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
9-fluoro-12-methyl-2,11,14,18,19,22-hexazapentacyclo[14.5.2.17,11.02,6.019,23]tetracosa-1(22),7,9,16(23),17,20-hexaene-15,24-dione
CID 142589468
(6R)-9-fluoro-16-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 118530185
9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one
CID 134468698
(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
(6R,15S)-9-fluoro-15-hydroxy-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 54670255
(6R,14R)-9-fluoro-15-methylidene-16-oxa-2,19,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 167251916
9,15-dimethyl-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 142573846
(6R,15S)-9-fluoro-15-methyl-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one
CID 146209553
(2R)-3,4-dihydroxy-2-[(1S)-1-hydroxypropyl]-2H-furan-5-one;(6R,15R)-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 159889898
(2S,15R)-9-fluoro-15-methyl-6,11,16,20,21,24-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 148870376

Frequently Asked Questions

What is the IUPAC name of (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 142589466) is (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 C=C1c2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N[C@@H]1C.
What is the InChIKey of (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 LRZIIOCAGKPJTG-WBMJQRKESA-N. The full InChI is InChI=1S/C20H19FN6O/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/h5,7-10,12,16H,1,3-4,6H2,2H3,(H,24,28)/t12-,16+/m1/s1.
What are the key properties of (6S,14R)-9-fluoro-14-methyl-13-methylidene-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?
(6S,14R)-9-fluoro-14-methyl-13-methylidene-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 378.41 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14R)-9-fluoro-14-methyl-13-methylidene-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 142589466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).