(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one

C20H20F2N6O2 — CID 156353925

IUPAC(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one
SMILESC/C(=C\N=C1C(=C)[C@@]23C[C@@H]2CCN3C4=NC5=C(C=NN5C=C4)C(=O)NC(CO1)F)/F
InChIInChI=1S/C20H20F2N6O2/c1-11(21)8-23-19-12(2)20-7-13(20)3-5-27(20)16-4-6-28-17(26-16)14(9-24-28)18(29)25-15(22)10-30-19/h4,6,8-9,13,15H,2-3,5,7,10H2,1H3,(H,25,29)/b11-8+,23-19?/t13-,15?,20-/m0/s1
InChIKeyCWRWPCYCGGENJV-JCNYTQRLSA-N
MW414.40 g/mol
LogP1.90
Rot. Bonds1

About (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one

(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one (PubChem CID 156353925) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one.

Molecular Properties

Compound Name(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one
PubChem CID156353925
Molecular FormulaC20H20F2N6O2
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one
SMILESC/C(=C\N=C1C(=C)[C@@]23C[C@@H]2CCN3C4=NC5=C(C=NN5C=C4)C(=O)NC(CO1)F)/F
InChIInChI=1S/C20H20F2N6O2/c1-11(21)8-23-19-12(2)20-7-13(20)3-5-27(20)16-4-6-28-17(26-16)14(9-24-28)18(29)25-15(22)10-30-19/h4,6,8-9,13,15H,2-3,5,7,10H2,1H3,(H,25,29)/b11-8+,23-19?/t13-,15?,20-/m0/s1
InChIKeyCWRWPCYCGGENJV-JCNYTQRLSA-N
XLogP1.90
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity819

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one
CID 177380311
N-[6-(2,2-difluoroethoxy)-1'-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297570
5-[(2R)-2-(5-fluoro-2-methoxy-1,2-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 132094895
5-[(2R)-2-(3-fluoro-3,4-dihydropyridin-5-yl)pyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386202
N-cyclopropyl-5-[(2R)-2-(5-fluoro-2,3-dihydropyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386391
5-[(2R)-2-(5-fluoro-2-methoxy-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386449
2-amino-N-(3-chloropropyl)-5-[(2R)-2-(5-fluoro-2-methoxy-4-methyl-3,4-dihydropyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137548343
ethyl 5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589552
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[[(Z)-1-[1-[(3R)-oxan-3-yl]ethenylamino]but-2-enylidene]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383324
(4S,6R)-19-amino-4,9-difluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
CID 154966386
(6R)-19-amino-9-fluoro-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
CID 154966393
(4S,6R,15S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),9,11,18(25),19,22-hexaen-17-one
CID 154966431

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one?
The IUPAC name of (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one (CID 156353925) is (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one.
What is the SMILES notation for (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one?
The canonical SMILES for (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one is C/C(=C\N=C1C(=C)[C@@]23C[C@@H]2CCN3C4=NC5=C(C=NN5C=C4)C(=O)NC(CO1)F)/F.
What is the InChIKey of (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one?
The InChIKey is CWRWPCYCGGENJV-JCNYTQRLSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-11(21)8-23-19-12(2)20-7-13(20)3-5-27(20)16-4-6-28-17(26-16)14(9-24-28)18(29)25-15(22)10-30-19/h4,6,8-9,13,15H,2-3,5,7,10H2,1H3,(H,25,29)/b11-8+,23-19?/t13-,15?,20-/m0/s1.
What are the key properties of (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one?
(5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one has a molecular weight of 414.40 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-12-fluoro-9-[(E)-2-fluoroprop-1-enyl]imino-8-methylidene-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.02,7.05,7.018,22]docosa-1(21),15(22),16,19-tetraen-14-one is sourced from PubChem (CID 156353925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).