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

C22H30N6O3 — CID 25118962

IUPACpropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H30N6O3/c1-15(2)31-22(29)27-11-7-17(8-12-27)28-10-5-13-30-19-20(24-14-25-21(19)28)26-18-6-4-9-23-16(18)3/h4,6,9,14-15,17H,5,7-8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyOSOLJSXZLHJMFP-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.52
Rot. Bonds4

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

propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 25118962) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID25118962
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Namepropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H30N6O3/c1-15(2)31-22(29)27-11-7-17(8-12-27)28-10-5-13-30-19-20(24-14-25-21(19)28)26-18-6-4-9-23-16(18)3/h4,6,9,14-15,17H,5,7-8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyOSOLJSXZLHJMFP-UHFFFAOYSA-N
XLogP3.52
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 25118962) is propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1ncccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is OSOLJSXZLHJMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15(2)31-22(29)27-11-7-17(8-12-27)28-10-5-13-30-19-20(24-14-25-21(19)28)26-18-6-4-9-23-16(18)3/h4,6,9,14-15,17H,5,7-8,10-13H2,1-3H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25118962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).