(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one

C24H26FN7O2 — CID 174045690

IUPAC(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one
SMILES[H]/N=C1/C(c2ccccc2)=C2NCc3cc(F)cnc3O[C@@H](C)CNC(=O)C(=C)C(C)=NN1CN2
InChIInChI=1S/C24H26FN7O2/c1-14-10-28-23(33)15(2)16(3)31-32-13-30-22(20(21(32)26)17-7-5-4-6-8-17)27-11-18-9-19(25)12-29-24(18)34-14/h4-9,12,14,26-27,30H,2,10-11,13H2,1,3H3,(H,28,33)/b26-21-,31-16?/t14-/m0/s1
InChIKeyGGQYFQUTROFZOB-SBYSUIDVSA-N
MW463.52 g/mol
LogP2.35
Rot. Bonds1

About (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one

(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one (PubChem CID 174045690) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one.

Molecular Properties

Compound Name(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one
PubChem CID174045690
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one
SMILES[H]/N=C1/C(c2ccccc2)=C2NCc3cc(F)cnc3O[C@@H](C)CNC(=O)C(=C)C(C)=NN1CN2
InChIInChI=1S/C24H26FN7O2/c1-14-10-28-23(33)15(2)16(3)31-32-13-30-22(20(21(32)26)17-7-5-4-6-8-17)27-11-18-9-19(25)12-29-24(18)34-14/h4-9,12,14,26-27,30H,2,10-11,13H2,1,3H3,(H,28,33)/b26-21-,31-16?/t14-/m0/s1
InChIKeyGGQYFQUTROFZOB-SBYSUIDVSA-N
XLogP2.35
TPSA114.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one with MolForge

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Related Compounds

N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 56758374
N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide
CID 131974245
(6R)-19-[(Z)-ethylideneamino]-9-fluoro-13-oxa-2,11,16,19,22-pentazatetracyclo[16.3.1.02,6.07,12]docosa-1(22),7(12),8,10,20-pentaen-17-one
CID 134220655
(4S,6R,18E)-4,9-difluoro-17-oxo-13-oxa-2,11,16,20,23-pentazatetracyclo[17.3.1.02,6.07,12]tricosa-1(22),7(12),8,10,18,20-hexaene-18-carboximidamide
CID 137548764
N-[5-[(4-fluorophenoxy)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139522143
(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one
CID 139553881
(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
6-Fluoro-3-propan-2-yl-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaen-14-one
CID 146554650
N-[(2R)-3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide
CID 155119338
N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]-2-hydroxypropyl]acetamide
CID 155119423
N-[3-[[3-[(2R)-1-(3,3a-dihydropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]propyl]acetamide
CID 155119436
2-(4-Fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5-dihydroimidazo[1,2-b][1,2,4]triazine
CID 155468208

Frequently Asked Questions

What is the IUPAC name of (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one?
The IUPAC name of (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one (CID 174045690) is (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one.
What is the SMILES notation for (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one?
The canonical SMILES for (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one is [H]/N=C1/C(c2ccccc2)=C2NCc3cc(F)cnc3O[C@@H](C)CNC(=O)C(=C)C(C)=NN1CN2.
What is the InChIKey of (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one?
The InChIKey is GGQYFQUTROFZOB-SBYSUIDVSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-14-10-28-23(33)15(2)16(3)31-32-13-30-22(20(21(32)26)17-7-5-4-6-8-17)27-11-18-9-19(25)12-29-24(18)34-14/h4-9,12,14,26-27,30H,2,10-11,13H2,1,3H3,(H,28,33)/b26-21-,31-16?/t14-/m0/s1.
What are the key properties of (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one?
(11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one has a molecular weight of 463.52 g/mol, XLogP of 2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-fluoro-22-imino-11,16-dimethyl-15-methylidene-21-phenyl-10-oxa-2,8,13,17,18,20-hexazatricyclo[16.2.2.04,9]docosa-1(21),4(9),5,7,16-pentaen-14-one is sourced from PubChem (CID 174045690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).