(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C22H22N6O3 — CID 126700999

IUPAC(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C22H22N6O3/c1-12(21(24)29)31-14-9-17-20-18(10-14)30-7-3-2-6-28(20)22(27-17)13-4-5-15-16(8-13)25-11-19(23)26-15/h4-5,8-12H,2-3,6-7H2,1H3,(H2,23,26)(H2,24,29)/t12-/m0/s1
InChIKeyJRAPFIVOONJXTQ-LBPRGKRZSA-N
MW418.46 g/mol
LogP2.65
Rot. Bonds4

About (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126700999) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126700999
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C22H22N6O3/c1-12(21(24)29)31-14-9-17-20-18(10-14)30-7-3-2-6-28(20)22(27-17)13-4-5-15-16(8-13)25-11-19(23)26-15/h4-5,8-12H,2-3,6-7H2,1H3,(H2,23,26)(H2,24,29)/t12-/m0/s1
InChIKeyJRAPFIVOONJXTQ-LBPRGKRZSA-N
XLogP2.65
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126700999) is (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is JRAPFIVOONJXTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12(21(24)29)31-14-9-17-20-18(10-14)30-7-3-2-6-28(20)22(27-17)13-4-5-15-16(8-13)25-11-19(23)26-15/h4-5,8-12H,2-3,6-7H2,1H3,(H2,23,26)(H2,24,29)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 418.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126700999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).