(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione

C23H18FN7O3 — CID 177039449

IUPAC(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)COC(=O)N/C=C\n5c(=O)n4C)c(F)n1
InChIInChI=1S/C23H18FN7O3/c1-29-10-14(20(24)28-29)18-16-13-5-3-4-12(8-13)11-34-22(32)25-6-7-31-19-15(30(2)23(31)33)9-26-21(27-18)17(16)19/h3-10H,11H2,1-2H3,(H,25,32)(H,26,27)/b7-6-
InChIKeyNKGQSXLGKJDIRD-SREVYHEPSA-N
MW459.44 g/mol
LogP3.09
Rot. Bonds1

About (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione

(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione (PubChem CID 177039449) has the molecular formula C23H18FN7O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione.

Molecular Properties

Compound Name(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione
PubChem CID177039449
Molecular FormulaC23H18FN7O3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Name(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)COC(=O)N/C=C\n5c(=O)n4C)c(F)n1
InChIInChI=1S/C23H18FN7O3/c1-29-10-14(20(24)28-29)18-16-13-5-3-4-12(8-13)11-34-22(32)25-6-7-31-19-15(30(2)23(31)33)9-26-21(27-18)17(16)19/h3-10H,11H2,1-2H3,(H,25,32)(H,26,27)/b7-6-
InChIKeyNKGQSXLGKJDIRD-SREVYHEPSA-N
XLogP3.09
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione with MolForge

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Related Compounds

methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate
CID 177039463
(10S)-6-fluoro-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one
CID 177039260
N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
CID 177039198
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242
N-[(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-11,17-dimethyl-16-oxo-6,9-dioxa-15,17,20,22-tetrazahexacyclo[13.8.2.22,5.110,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaen-11-yl]cyclopropanecarboxamide
CID 177039204
(10S)-22-(3-fluoro-1-methylpyrazol-4-yl)-6-hydroxy-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one;methyl carbamate
CID 177039346
methyl N-[(1R,3R)-3-[12-[4-[(2-aminoacetyl)amino]phenyl]-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 177039357
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066337
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502

Frequently Asked Questions

What is the IUPAC name of (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione?
The IUPAC name of (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione (CID 177039449) is (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione.
What is the SMILES notation for (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione?
The canonical SMILES for (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione is Cn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)COC(=O)N/C=C\n5c(=O)n4C)c(F)n1.
What is the InChIKey of (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione?
The InChIKey is NKGQSXLGKJDIRD-SREVYHEPSA-N. The full InChI is InChI=1S/C23H18FN7O3/c1-29-10-14(20(24)28-29)18-16-13-5-3-4-12(8-13)11-34-22(32)25-6-7-31-19-15(30(2)23(31)33)9-26-21(27-18)17(16)19/h3-10H,11H2,1-2H3,(H,25,32)(H,26,27)/b7-6-.
What are the key properties of (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione?
(11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione has a molecular weight of 459.44 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-21-(3-fluoro-1-methylpyrazol-4-yl)-15-methyl-8-oxa-10,13,15,18,20-pentazapentacyclo[11.8.2.12,6.016,23.019,22]tetracosa-1(21),2,4,6(24),11,16,18,22-octaene-9,14-dione is sourced from PubChem (CID 177039449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).