N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide

C25H26ClN3O3 — CID 110070908

IUPACN-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide
SMILESO=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)Nc1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O3/c26-20-9-6-10-21(16-20)28-24(30)18-29-14-4-1-5-15-31-22-11-2-3-12-23(22)32-25-19(17-29)8-7-13-27-25/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,28,30)
InChIKeyGEZMOYKFEFKKRY-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.53
Rot. Bonds3

About N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide

N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide (PubChem CID 110070908) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide
PubChem CID110070908
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC NameN-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide
SMILESO=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)Nc1cccc(Cl)c1
InChIInChI=1S/C25H26ClN3O3/c26-20-9-6-10-21(16-20)28-24(30)18-29-14-4-1-5-15-31-22-11-2-3-12-23(22)32-25-19(17-29)8-7-13-27-25/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,28,30)
InChIKeyGEZMOYKFEFKKRY-UHFFFAOYSA-N
XLogP5.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide with MolForge

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Related Compounds

2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-(3-methoxyphenyl)acetamide
CID 110070910
N-cyclopentyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 110071121
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 110071119
N-(cyclopropylmethyl)-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 175654818
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 110070929
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 110071048
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 110070940
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 175657154
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-(3-methoxyphenyl)acetamide
CID 110070994
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 110070925
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110071059
N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
CID 110071117

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide (CID 110070908) is N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide is O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide?
The InChIKey is GEZMOYKFEFKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-20-9-6-10-21(16-20)28-24(30)18-29-14-4-1-5-15-31-22-11-2-3-12-23(22)32-25-19(17-29)8-7-13-27-25/h2-3,6-13,16H,1,4-5,14-15,17-18H2,(H,28,30).
What are the key properties of N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide?
N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide has a molecular weight of 451.95 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide is sourced from PubChem (CID 110070908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).