19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one

C22H33N3O4 — CID 110067507

IUPAC19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
SMILESO=C1NCCOCCOc2ccc(NCC3CCOCC3)cc2CN2CCCC12
InChIInChI=1S/C22H33N3O4/c26-22-20-2-1-8-25(20)16-18-14-19(24-15-17-5-9-27-10-6-17)3-4-21(18)29-13-12-28-11-7-23-22/h3-4,14,17,20,24H,1-2,5-13,15-16H2,(H,23,26)
InChIKeyCOGVFHHWMFYEOP-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.01
Rot. Bonds3

About 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one

19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one (PubChem CID 110067507) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one.

Molecular Properties

Compound Name19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
PubChem CID110067507
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
SMILESO=C1NCCOCCOc2ccc(NCC3CCOCC3)cc2CN2CCCC12
InChIInChI=1S/C22H33N3O4/c26-22-20-2-1-8-25(20)16-18-14-19(24-15-17-5-9-27-10-6-17)3-4-21(18)29-13-12-28-11-7-23-22/h3-4,14,17,20,24H,1-2,5-13,15-16H2,(H,23,26)
InChIKeyCOGVFHHWMFYEOP-UHFFFAOYSA-N
XLogP2.01
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067071
5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068024
5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110075732
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068022
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068025
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
CID 115229797
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115238582
3-[4-[(tert-butylamino)methyl]piperidin-1-yl]azepan-2-one
CID 63848597
3-[6-(3,4-dihydro-2H-chromen-6-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167919213
N-(cyclopropylmethyl)-2,3-dihydro-1H-inden-5-amine
CID 43560294

Frequently Asked Questions

What is the IUPAC name of 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The IUPAC name of 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one (CID 110067507) is 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one.
What is the SMILES notation for 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The canonical SMILES for 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one is O=C1NCCOCCOc2ccc(NCC3CCOCC3)cc2CN2CCCC12.
What is the InChIKey of 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
The InChIKey is COGVFHHWMFYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c26-22-20-2-1-8-25(20)16-18-14-19(24-15-17-5-9-27-10-6-17)3-4-21(18)29-13-12-28-11-7-23-22/h3-4,14,17,20,24H,1-2,5-13,15-16H2,(H,23,26).
What are the key properties of 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one?
19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one has a molecular weight of 403.52 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one is sourced from PubChem (CID 110067507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).