(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

C22H20F2N4O4 — CID 126700669

IUPAC(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)OC(F)(F)O4)n3CCCO2)C1CC1
InChIInChI=1S/C22H20F2N4O4/c23-22(24)31-15-5-4-12(8-16(15)32-22)21-27-14-9-13(26-18(20(25)29)11-2-3-11)10-17-19(14)28(21)6-1-7-30-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,25,29)/t18-/m0/s1
InChIKeyMQUHXCGFOGBUQI-SFHVURJKSA-N
MW442.42 g/mol
LogP3.48
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126700669) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126700669
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)OC(F)(F)O4)n3CCCO2)C1CC1
InChIInChI=1S/C22H20F2N4O4/c23-22(24)31-15-5-4-12(8-16(15)32-22)21-27-14-9-13(26-18(20(25)29)11-2-3-11)10-17-19(14)28(21)6-1-7-30-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,25,29)/t18-/m0/s1
InChIKeyMQUHXCGFOGBUQI-SFHVURJKSA-N
XLogP3.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126700669) is (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)OC(F)(F)O4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is MQUHXCGFOGBUQI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c23-22(24)31-15-5-4-12(8-16(15)32-22)21-27-14-9-13(26-18(20(25)29)11-2-3-11)10-17-19(14)28(21)6-1-7-30-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,25,29)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
(2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide has a molecular weight of 442.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is sourced from PubChem (CID 126700669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).