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

C22H23FN4O3 — CID 126700496

IUPAC(2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESCOc1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)c(F)c1
InChIInChI=1S/C22H23FN4O3/c1-29-14-5-6-15(16(23)11-14)22-26-17-9-13(25-19(21(24)28)12-3-4-12)10-18-20(17)27(22)7-2-8-30-18/h5-6,9-12,19,25H,2-4,7-8H2,1H3,(H2,24,28)/t19-/m0/s1
InChIKeySEBIYYYGKSLPQG-IBGZPJMESA-N
MW410.45 g/mol
LogP3.31
Rot. Bonds6

About (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126700496) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126700496
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESCOc1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)c(F)c1
InChIInChI=1S/C22H23FN4O3/c1-29-14-5-6-15(16(23)11-14)22-26-17-9-13(25-19(21(24)28)12-3-4-12)10-18-20(17)27(22)7-2-8-30-18/h5-6,9-12,19,25H,2-4,7-8H2,1H3,(H2,24,28)/t19-/m0/s1
InChIKeySEBIYYYGKSLPQG-IBGZPJMESA-N
XLogP3.31
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126700496) is (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is COc1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)c(F)c1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is SEBIYYYGKSLPQG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-29-14-5-6-15(16(23)11-14)22-26-17-9-13(25-19(21(24)28)12-3-4-12)10-18-20(17)27(22)7-2-8-30-18/h5-6,9-12,19,25H,2-4,7-8H2,1H3,(H2,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-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 410.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(2-fluoro-4-methoxyphenyl)-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 126700496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).