N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C25H28FN5O3 — CID 165068561

IUPACN-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILES[H]/N=C(\CF)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C25H28FN5O3/c1-31-21-11-10-17(34-2)12-20(21)29-23(31)19(9-4-3-7-16(27)13-26)30-24(32)18-8-5-6-15-14-28-25(33)22(15)18/h5-6,8,10-12,19,27H,3-4,7,9,13-14H2,1-2H3,(H,28,33)(H,30,32)/b27-16-/t19-/m0/s1
InChIKeySJHMYERHOBZZKC-FDMOBFIZSA-N
MW465.53 g/mol
LogP3.85
Rot. Bonds10

About N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 165068561) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID165068561
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILES[H]/N=C(\CF)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C25H28FN5O3/c1-31-21-11-10-17(34-2)12-20(21)29-23(31)19(9-4-3-7-16(27)13-26)30-24(32)18-8-5-6-15-14-28-25(33)22(15)18/h5-6,8,10-12,19,27H,3-4,7,9,13-14H2,1-2H3,(H,28,33)(H,30,32)/b27-16-/t19-/m0/s1
InChIKeySJHMYERHOBZZKC-FDMOBFIZSA-N
XLogP3.85
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 165068561) is N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is [H]/N=C(\CF)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2cc(OC)ccc2n1C.
What is the InChIKey of N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is SJHMYERHOBZZKC-FDMOBFIZSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-31-21-11-10-17(34-2)12-20(21)29-23(31)19(9-4-3-7-16(27)13-26)30-24(32)18-8-5-6-15-14-28-25(33)22(15)18/h5-6,8,10-12,19,27H,3-4,7,9,13-14H2,1-2H3,(H,28,33)(H,30,32)/b27-16-/t19-/m0/s1.
What are the key properties of N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 165068561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).