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

C23H31N3O4 — CID 110071119

IUPAC2-(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
SMILESC[C@@H](CO)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C23H31N3O4/c1-18(17-27)25-22(28)16-26-13-6-2-3-7-14-29-20-10-4-5-11-21(20)30-23-19(15-26)9-8-12-24-23/h4-5,8-12,18,27H,2-3,6-7,13-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyFMJIQOJXXHCYIO-SFHVURJKSA-N
MW413.52 g/mol
LogP3.13
Rot. Bonds4

About 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

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 (PubChem CID 110071119) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID110071119
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-(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
SMILESC[C@@H](CO)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C23H31N3O4/c1-18(17-27)25-22(28)16-26-13-6-2-3-7-14-29-20-10-4-5-11-21(20)30-23-19(15-26)9-8-12-24-23/h4-5,8-12,18,27H,2-3,6-7,13-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyFMJIQOJXXHCYIO-SFHVURJKSA-N
XLogP3.13
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(2,17-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
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
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
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-(2,16-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
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
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
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110071108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CO)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 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?
The InChIKey is FMJIQOJXXHCYIO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-18(17-27)25-22(28)16-26-13-6-2-3-7-14-29-20-10-4-5-11-21(20)30-23-19(15-26)9-8-12-24-23/h4-5,8-12,18,27H,2-3,6-7,13-17H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110071119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).