7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one

C34H38FN5O4 — CID 66786244

IUPAC7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)OCC(=O)N5)cc3)C2)nc2c(F)cccc21
InChIInChI=1S/C34H38FN5O4/c1-43-16-4-15-40-29-7-2-6-27(35)33(29)38-34(40)25-5-3-14-39(20-25)32(42)19-26(36)17-22-8-10-23(11-9-22)24-12-13-28-30(18-24)44-21-31(41)37-28/h2,6-13,18,25-26H,3-5,14-17,19-21,36H2,1H3,(H,37,41)/t25-,26-/m1/s1
InChIKeyUHNPDXSESWTRDK-CLJLJLNGSA-N
MW599.71 g/mol
LogP4.88
Rot. Bonds10

About 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one

7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 66786244) has the molecular formula C34H38FN5O4 and a molecular weight of 599.71 g/mol. Its IUPAC name is 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one
PubChem CID66786244
Molecular FormulaC34H38FN5O4
Molecular Weight599.71 g/mol
Exact Mass599.29
IUPAC Name7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)OCC(=O)N5)cc3)C2)nc2c(F)cccc21
InChIInChI=1S/C34H38FN5O4/c1-43-16-4-15-40-29-7-2-6-27(35)33(29)38-34(40)25-5-3-14-39(20-25)32(42)19-26(36)17-22-8-10-23(11-9-22)24-12-13-28-30(18-24)44-21-31(41)37-28/h2,6-13,18,25-26H,3-5,14-17,19-21,36H2,1H3,(H,37,41)/t25-,26-/m1/s1
InChIKeyUHNPDXSESWTRDK-CLJLJLNGSA-N
XLogP4.88
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-(2-{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 16012645
N-{1-methyl-2-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
CID 4886073
N-(2-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 16012643
N-(2-{1-[3-(3,5-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 16012644
N-(2-{1-[2-(3,5-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 16012657
4-((5-(aminomethyl)-1-isopentyl-1H-benzo[d]imidazol-2-yl)methyl)spiro[benzo[b][1,4]oxazine-2,1'-cyclopropan]-3(4H)-one
CID 71571293
N-{1-Ethyl-2-[(piperidin-1-YL)methyl]-1H-1,3-benzodiazol-5-YL}-2-[5-methyl-2-(propan-2-YL)phenoxy]acetamide
CID 16015289
N-ethyl-2-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]acetamide
CID 44301208
N-(2-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
CID 3159994
N-(1-ethylbenzimidazol-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 41595885
2-[4-[2-[4-[[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 45260425
7-[3-methyl-5-[2-methyl-4-[[[(2R)-6-oxopiperidin-2-yl]methylamino]methyl]phenyl]imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 177638871

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one (CID 66786244) is 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5c(c4)OCC(=O)N5)cc3)C2)nc2c(F)cccc21.
What is the InChIKey of 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UHNPDXSESWTRDK-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H38FN5O4/c1-43-16-4-15-40-29-7-2-6-27(35)33(29)38-34(40)25-5-3-14-39(20-25)32(42)19-26(36)17-22-8-10-23(11-9-22)24-12-13-28-30(18-24)44-21-31(41)37-28/h2,6-13,18,25-26H,3-5,14-17,19-21,36H2,1H3,(H,37,41)/t25-,26-/m1/s1.
What are the key properties of 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?
7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 599.71 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2R)-2-amino-4-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66786244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).