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

C21H20F2N4O2 — CID 126700494

IUPAC(2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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(-c1ccc(F)cc1F)n3CCCO2)C1CC1
InChIInChI=1S/C21H20F2N4O2/c22-12-4-5-14(15(23)8-12)21-26-16-9-13(25-18(20(24)28)11-2-3-11)10-17-19(16)27(21)6-1-7-29-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,24,28)/t18-/m0/s1
InChIKeyPJRQOQQKAOFBQV-SFHVURJKSA-N
MW398.41 g/mol
LogP3.44
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126700494) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126700494
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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(-c1ccc(F)cc1F)n3CCCO2)C1CC1
InChIInChI=1S/C21H20F2N4O2/c22-12-4-5-14(15(23)8-12)21-26-16-9-13(25-18(20(24)28)11-2-3-11)10-17-19(16)27(21)6-1-7-29-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,24,28)/t18-/m0/s1
InChIKeyPJRQOQQKAOFBQV-SFHVURJKSA-N
XLogP3.44
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126700494) is (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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(-c1ccc(F)cc1F)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is PJRQOQQKAOFBQV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-12-4-5-14(15(23)8-12)21-26-16-9-13(25-18(20(24)28)11-2-3-11)10-17-19(16)27(21)6-1-7-29-17/h4-5,8-11,18,25H,1-3,6-7H2,(H2,24,28)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 398.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(2,4-difluorophenyl)-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 126700494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).