N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C25H29FN6O3 — CID 134580689

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIInChI=1S/C25H29FN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1
InChIKeyDTZWXEWKAKLMMK-KRWDZBQOSA-N
MW480.54 g/mol
LogP2.89
Rot. Bonds10

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 134580689) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID134580689
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIInChI=1S/C25H29FN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1
InChIKeyDTZWXEWKAKLMMK-KRWDZBQOSA-N
XLogP2.89
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.89
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 134580689) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is CCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is DTZWXEWKAKLMMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 134580689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).