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

C19H19FN6O2 — CID 142589468

IUPAC9-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
SMILESCC1CNC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cn1c2=O
InChIInChI=1S/C19H19FN6O2/c1-11-8-21-18(27)14-9-22-26-6-4-16(23-17(14)26)24-5-2-3-15(24)13-7-12(20)10-25(11)19(13)28/h4,6-7,9-11,15H,2-3,5,8H2,1H3,(H,21,27)
InChIKeyNBHBWBKAMBUJBM-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.68
Rot. Bonds

About 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

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 (PubChem CID 142589468) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID142589468
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name9-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
SMILESCC1CNC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cn1c2=O
InChIInChI=1S/C19H19FN6O2/c1-11-8-21-18(27)14-9-22-26-6-4-16(23-17(14)26)24-5-2-3-15(24)13-7-12(20)10-25(11)19(13)28/h4,6-7,9-11,15H,2-3,5,8H2,1H3,(H,21,27)
InChIKeyNBHBWBKAMBUJBM-UHFFFAOYSA-N
XLogP1.68
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
(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
(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
9,15-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
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 146530179
3-[(2R)-1-[3-[(3R)-3-cyclopropylbutanoyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-1-methylpyridin-2-one
CID 155083923
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNC(=O)c2cnn3ccc(nc23)N2CCCC2c2cc(F)cn1c2=O.
What is the InChIKey of 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?
The InChIKey is NBHBWBKAMBUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-11-8-21-18(27)14-9-22-26-6-4-16(23-17(14)26)24-5-2-3-15(24)13-7-12(20)10-25(11)19(13)28/h4,6-7,9-11,15H,2-3,5,8H2,1H3,(H,21,27).
What are the key properties of 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?
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 has a molecular weight of 382.40 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142589468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).