(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

C20H21FN6O — CID 148870376

IUPAC(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
SMILESC[C@@H]1CCc2ncc(F)cc2N2CCC[C@H]2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-15-18(9-13(21)10-22-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17+/m1/s1
InChIKeyPBBAIVJENGIGQO-PXAZEXFGSA-N
MW380.43 g/mol
LogP2.67
Rot. Bonds

About (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

(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 (PubChem CID 148870376) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148870376
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(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
SMILESC[C@@H]1CCc2ncc(F)cc2N2CCC[C@H]2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-15-18(9-13(21)10-22-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17+/m1/s1
InChIKeyPBBAIVJENGIGQO-PXAZEXFGSA-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 ≤ 500380.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
(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
(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
(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)-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
(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
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
ethyl 5-[1-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155379724
5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(6R)-9-fluoro-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 158125028

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2ncc(F)cc2N2CCC[C@H]2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is PBBAIVJENGIGQO-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-4-5-15-18(9-13(21)10-22-15)26-7-2-3-17(26)16-6-8-27-19(25-16)14(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.43 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 (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 is sourced from PubChem (CID 148870376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).