3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C34H35FN6O4 — CID 164698513

IUPAC3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCCCN(C(=O)c3ncccc3F)CCn3ccnc3-c3cccc(c3)OCCC2)c2ccccc21
InChIInChI=1S/C34H35FN6O4/c35-28-12-6-13-36-31(28)34(44)41-16-4-3-15-39(30(42)23-29-26-10-1-2-11-27(26)33(43)38-29)17-7-21-45-25-9-5-8-24(22-25)32-37-14-18-40(32)19-20-41/h1-2,5-6,8-14,18,22,29H,3-4,7,15-17,19-21,23H2,(H,38,43)
InChIKeyJFJYRWVNTOWFDC-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.49
Rot. Bonds3

About 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 164698513) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID164698513
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCCCN(C(=O)c3ncccc3F)CCn3ccnc3-c3cccc(c3)OCCC2)c2ccccc21
InChIInChI=1S/C34H35FN6O4/c35-28-12-6-13-36-31(28)34(44)41-16-4-3-15-39(30(42)23-29-26-10-1-2-11-27(26)33(43)38-29)17-7-21-45-25-9-5-8-24(22-25)32-37-14-18-40(32)19-20-41/h1-2,5-6,8-14,18,22,29H,3-4,7,15-17,19-21,23H2,(H,38,43)
InChIKeyJFJYRWVNTOWFDC-UHFFFAOYSA-N
XLogP4.49
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190427
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190447
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190453
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190462
N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190464
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190503
N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190526
N-[4-[[5-fluoro-2-[3-[4-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190565
Bru-tha-92256091-17
CID 156906836
4-N-ethyl-5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414843
5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,1-trimethylpyrazole-4,5-dicarboxamide
CID 165414856
PF-03716556
CID 25134521

Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 164698513) is 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2CCCCN(C(=O)c3ncccc3F)CCn3ccnc3-c3cccc(c3)OCCC2)c2ccccc21.
What is the InChIKey of 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is JFJYRWVNTOWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O4/c35-28-12-6-13-36-31(28)34(44)41-16-4-3-15-39(30(42)23-29-26-10-1-2-11-27(26)33(43)38-29)17-7-21-45-25-9-5-8-24(22-25)32-37-14-18-40(32)19-20-41/h1-2,5-6,8-14,18,22,29H,3-4,7,15-17,19-21,23H2,(H,38,43).
What are the key properties of 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 610.69 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[9-(3-fluoropyridine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).