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

C30H35NO3 — CID 110065237

IUPAC3-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
SMILESCC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccccc1)CCOCCO2
InChIInChI=1S/C30H35NO3/c1-23(2)27-12-13-29-28(21-27)20-25-9-6-10-26(19-25)22-31(15-16-33-17-18-34-29)30(32)14-11-24-7-4-3-5-8-24/h3-10,12-13,19,21,23H,11,14-18,20,22H2,1-2H3
InChIKeyLQVJVGROVFIZMQ-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.77
Rot. Bonds4

About 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

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 (PubChem CID 110065237) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID110065237
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name3-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
SMILESCC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccccc1)CCOCCO2
InChIInChI=1S/C30H35NO3/c1-23(2)27-12-13-29-28(21-27)20-25-9-6-10-26(19-25)22-31(15-16-33-17-18-34-29)30(32)14-11-24-7-4-3-5-8-24/h3-10,12-13,19,21,23H,11,14-18,20,22H2,1-2H3
InChIKeyLQVJVGROVFIZMQ-UHFFFAOYSA-N
XLogP5.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(3-methoxyphenyl)-(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)methanone
CID 110074967
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-fluoro-6-[(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)methyl]phenol
CID 110063182
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
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
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
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)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155994331
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
(2S)-2-amino-4-phenyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
CID 110064390
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
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1ccccc1)CCOCCO2.
What is the InChIKey of 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?
The InChIKey is LQVJVGROVFIZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-23(2)27-12-13-29-28(21-27)20-25-9-6-10-26(19-25)22-31(15-16-33-17-18-34-29)30(32)14-11-24-7-4-3-5-8-24/h3-10,12-13,19,21,23H,11,14-18,20,22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 457.61 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110065237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).