N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide

C22H28FN7O4 — CID 142483574

IUPACN-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(/C(=N/N)N(N)C(C)CO)n3)cc2C1
InChIInChI=1S/C22H28FN7O4/c1-13(12-31)30(25)21(28-24)18-4-3-5-19(26-18)27-22(33)16-8-14-10-29(20(32)6-7-34-2)11-15(14)9-17(16)23/h3-5,8-9,13,31H,6-7,10-12,24-25H2,1-2H3,(H,26,27,33)/b28-21-
InChIKeyRCEOFIXQDQAFSX-HFTWOUSFSA-N
MW473.51 g/mol
LogP0.53
Rot. Bonds8

About N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide

N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 142483574) has the molecular formula C22H28FN7O4 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide
PubChem CID142483574
Molecular FormulaC22H28FN7O4
Molecular Weight473.51 g/mol
Exact Mass473.22
IUPAC NameN-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(/C(=N/N)N(N)C(C)CO)n3)cc2C1
InChIInChI=1S/C22H28FN7O4/c1-13(12-31)30(25)21(28-24)18-4-3-5-19(26-18)27-22(33)16-8-14-10-29(20(32)6-7-34-2)11-15(14)9-17(16)23/h3-5,8-9,13,31H,6-7,10-12,24-25H2,1-2H3,(H,26,27,33)/b28-21-
InChIKeyRCEOFIXQDQAFSX-HFTWOUSFSA-N
XLogP0.53
TPSA159.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 142483794
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formamide
CID 142483883
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-(cyclopentanecarbonyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483929
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-(cyclopropylmethylsulfanyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483768
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483769
7-N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-N-cyclopropyl-3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxamide
CID 142483955
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-pyrrolidin-1-ylsulfanyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide;methanol
CID 142483654
2-butanoyl-6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 158597616
2-butanoyl-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 149483145
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483880
2-methoxyethyl 6-fluoro-7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146604380

Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide (CID 142483574) is N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide is COCCC(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(/C(=N/N)N(N)C(C)CO)n3)cc2C1.
What is the InChIKey of N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is RCEOFIXQDQAFSX-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H28FN7O4/c1-13(12-31)30(25)21(28-24)18-4-3-5-19(26-18)27-22(33)16-8-14-10-29(20(32)6-7-34-2)11-15(14)9-17(16)23/h3-5,8-9,13,31H,6-7,10-12,24-25H2,1-2H3,(H,26,27,33)/b28-21-.
What are the key properties of N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide?
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 142483574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).