6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

C25H28FN5O3 — CID 68906098

IUPAC6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)C1=Cc2cc(F)ccc2OC1
InChIInChI=1S/C25H28FN5O3/c26-19-6-7-22-17(15-19)14-18(16-34-22)24(32)27-8-1-2-9-30-10-12-31(13-11-30)21-5-3-4-20-23(21)29-25(33)28-20/h3-7,14-15H,1-2,8-13,16H2,(H,27,32)(H2,28,29,33)
InChIKeyRMCNSHZIKWEOCX-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.49
Rot. Bonds7

About 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (PubChem CID 68906098) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
PubChem CID68906098
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)C1=Cc2cc(F)ccc2OC1
InChIInChI=1S/C25H28FN5O3/c26-19-6-7-22-17(15-19)14-18(16-34-22)24(32)27-8-1-2-9-30-10-12-31(13-11-30)21-5-3-4-20-23(21)29-25(33)28-20/h3-7,14-15H,1-2,8-13,16H2,(H,27,32)(H2,28,29,33)
InChIKeyRMCNSHZIKWEOCX-UHFFFAOYSA-N
XLogP2.49
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178309
N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
CID 172690644
N-[3-(4-methylpiperazin-1-yl)propyl]-2H-chromene-3-carboxamide
CID 22578449
N-(3-pyrrolidin-1-ylpropyl)-2H-chromene-3-carboxamide
CID 46353382
N-[4-[4-(4-nitrosophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 89099753
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314
ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
CID 24888803
N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
CID 66801231
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-3,4-dihydronaphthalene-2-carboxamide
CID 11509733

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (CID 68906098) is 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is O=C(NCCCCN1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1)C1=Cc2cc(F)ccc2OC1.
What is the InChIKey of 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The InChIKey is RMCNSHZIKWEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c26-19-6-7-22-17(15-19)14-18(16-34-22)24(32)27-8-1-2-9-30-10-12-31(13-11-30)21-5-3-4-20-23(21)29-25(33)28-20/h3-7,14-15H,1-2,8-13,16H2,(H,27,32)(H2,28,29,33).
What are the key properties of 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 68906098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).