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

C22H22F2N4O3 — CID 126701236

IUPAC(2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)n3CCCO2)C1CC1
InChIInChI=1S/C22H22F2N4O3/c23-22(24)31-15-6-4-13(5-7-15)21-27-16-10-14(26-18(20(25)29)12-2-3-12)11-17-19(16)28(21)8-1-9-30-17/h4-7,10-12,18,22,26H,1-3,8-9H2,(H2,25,29)/t18-/m0/s1
InChIKeyIXNZQZZEMAJMKO-SFHVURJKSA-N
MW428.44 g/mol
LogP3.76
Rot. Bonds7

About (2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126701236) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126701236
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name(2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)n3CCCO2)C1CC1
InChIInChI=1S/C22H22F2N4O3/c23-22(24)31-15-6-4-13(5-7-15)21-27-16-10-14(26-18(20(25)29)12-2-3-12)11-17-19(16)28(21)8-1-9-30-17/h4-7,10-12,18,22,26H,1-3,8-9H2,(H2,25,29)/t18-/m0/s1
InChIKeyIXNZQZZEMAJMKO-SFHVURJKSA-N
XLogP3.76
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.76
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-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126701236) is (2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is IXNZQZZEMAJMKO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-22(24)31-15-6-4-13(5-7-15)21-27-16-10-14(26-18(20(25)29)12-2-3-12)11-17-19(16)28(21)8-1-9-30-17/h4-7,10-12,18,22,26H,1-3,8-9H2,(H2,25,29)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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 428.44 g/mol, XLogP of 3.76, 7 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-[4-(difluoromethoxy)phenyl]-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 126701236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).