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

C23H24F2N4O4 — CID 126701250

IUPAC(2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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)cc1OC(F)F
InChIInChI=1S/C23H24F2N4O4/c1-31-16-6-5-13(9-17(16)33-23(24)25)22-28-15-10-14(27-19(21(26)30)12-3-4-12)11-18-20(15)29(22)7-2-8-32-18/h5-6,9-12,19,23,27H,2-4,7-8H2,1H3,(H2,26,30)/t19-/m0/s1
InChIKeyKAXOBRHHLFTRON-IBGZPJMESA-N
MW458.47 g/mol
LogP3.77
Rot. Bonds8

About (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-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 126701250) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-4-methoxyphenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126701250
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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)cc1OC(F)F
InChIInChI=1S/C23H24F2N4O4/c1-31-16-6-5-13(9-17(16)33-23(24)25)22-28-15-10-14(27-19(21(26)30)12-3-4-12)11-18-20(15)29(22)7-2-8-32-18/h5-6,9-12,19,23,27H,2-4,7-8H2,1H3,(H2,26,30)/t19-/m0/s1
InChIKeyKAXOBRHHLFTRON-IBGZPJMESA-N
XLogP3.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-4-methoxyphenyl]-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-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-4-methoxyphenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126701250) is (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-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)cc1OC(F)F.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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 KAXOBRHHLFTRON-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-31-16-6-5-13(9-17(16)33-23(24)25)22-28-15-10-14(27-19(21(26)30)12-3-4-12)11-18-20(15)29(22)7-2-8-32-18/h5-6,9-12,19,23,27H,2-4,7-8H2,1H3,(H2,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-[3-(difluoromethoxy)-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-[3-(difluoromethoxy)-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 458.47 g/mol, XLogP of 3.77, 8 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-[3-(difluoromethoxy)-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 126701250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).