3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one

C28H30ClNO3 — CID 110068404

IUPAC3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccc(Cl)cc1)CCOCCO2
InChIInChI=1S/C28H30ClNO3/c1-21-5-11-27-25(17-21)19-23-3-2-4-24(18-23)20-30(13-14-32-15-16-33-27)28(31)12-8-22-6-9-26(29)10-7-22/h2-7,9-11,17-18H,8,12-16,19-20H2,1H3
InChIKeyBOAASWXCDMPGGG-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.61
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one

3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one (PubChem CID 110068404) has the molecular formula C28H30ClNO3 and a molecular weight of 464.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
PubChem CID110068404
Molecular FormulaC28H30ClNO3
Molecular Weight464.01 g/mol
Exact Mass463.19
IUPAC Name3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
SMILESCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccc(Cl)cc1)CCOCCO2
InChIInChI=1S/C28H30ClNO3/c1-21-5-11-27-25(17-21)19-23-3-2-4-24(18-23)20-30(13-14-32-15-16-33-27)28(31)12-8-22-6-9-26(29)10-7-22/h2-7,9-11,17-18H,8,12-16,19-20H2,1H3
InChIKeyBOAASWXCDMPGGG-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one with MolForge

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Related Compounds

2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390
3-phenyl-1-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110065237
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(3-methylphenyl)ethanone
CID 110069146
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
2-(dimethylamino)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 133078387
3-(1,3-dimethylpyrazol-4-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 133079076
N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072456
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 110069095
15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one (CID 110068404) is 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one is Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccc(Cl)cc1)CCOCCO2.
What is the InChIKey of 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
The InChIKey is BOAASWXCDMPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO3/c1-21-5-11-27-25(17-21)19-23-3-2-4-24(18-23)20-30(13-14-32-15-16-33-27)28(31)12-8-22-6-9-26(29)10-7-22/h2-7,9-11,17-18H,8,12-16,19-20H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one?
3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one has a molecular weight of 464.01 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one is sourced from PubChem (CID 110068404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).