4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

C20H23F3N6O3 — CID 67038662

IUPAC4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H23F3N6O3/c1-12-14(3-4-15(26-12)20(21,22)23)27-17-16-18(25-11-24-17)29(7-2-10-32-16)13-5-8-28(9-6-13)19(30)31/h3-4,11,13H,2,5-10H2,1H3,(H,30,31)(H,24,25,27)
InChIKeyIIDZDBGDPXKJQP-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.67
Rot. Bonds3

About 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (PubChem CID 67038662) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
PubChem CID67038662
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H23F3N6O3/c1-12-14(3-4-15(26-12)20(21,22)23)27-17-16-18(25-11-24-17)29(7-2-10-32-16)13-5-8-28(9-6-13)19(30)31/h3-4,11,13H,2,5-10H2,1H3,(H,30,31)(H,24,25,27)
InChIKeyIIDZDBGDPXKJQP-UHFFFAOYSA-N
XLogP3.67
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (CID 67038662) is 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is Cc1nc(C(F)(F)F)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The InChIKey is IIDZDBGDPXKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-12-14(3-4-15(26-12)20(21,22)23)27-17-16-18(25-11-24-17)29(7-2-10-32-16)13-5-8-28(9-6-13)19(30)31/h3-4,11,13H,2,5-10H2,1H3,(H,30,31)(H,24,25,27).
What are the key properties of 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67038662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).