6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

C21H24ClN3O3 — CID 143892744

IUPAC6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCCCN3CCCN(c4ccc(Cl)cc4)CC3)cc2o1
InChIInChI=1S/C21H24ClN3O3/c22-16-3-5-17(6-4-16)25-11-1-9-24(12-13-25)10-2-14-27-18-7-8-19-20(15-18)28-21(26)23-19/h3-8,15H,1-2,9-14H2,(H,23,26)
InChIKeyGRXNWARRCLZSRC-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.76
Rot. Bonds6

About 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 143892744) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
PubChem CID143892744
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCCCN3CCCN(c4ccc(Cl)cc4)CC3)cc2o1
InChIInChI=1S/C21H24ClN3O3/c22-16-3-5-17(6-4-16)25-11-1-9-24(12-13-25)10-2-14-27-18-7-8-19-20(15-18)28-21(26)23-19/h3-8,15H,1-2,9-14H2,(H,23,26)
InChIKeyGRXNWARRCLZSRC-UHFFFAOYSA-N
XLogP3.76
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 25160622
6-[(2R)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 67250817
7-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014437
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
CID 14014436
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 25259860
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (CID 143892744) is 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(OCCCN3CCCN(c4ccc(Cl)cc4)CC3)cc2o1.
What is the InChIKey of 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is GRXNWARRCLZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-16-3-5-17(6-4-16)25-11-1-9-24(12-13-25)10-2-14-27-18-7-8-19-20(15-18)28-21(26)23-19/h3-8,15H,1-2,9-14H2,(H,23,26).
What are the key properties of 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 401.89 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 143892744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).