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

C21H26Cl2N6O3 — CID 25119316

IUPACpropan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(Cl)cncc4Cl)ncnc32)CC1
InChIInChI=1S/C21H26Cl2N6O3/c1-13(2)32-21(30)28-7-4-14(5-8-28)29-6-3-9-31-18-19(25-12-26-20(18)29)27-17-15(22)10-24-11-16(17)23/h10-14H,3-9H2,1-2H3,(H,24,25,26,27)
InChIKeyIPRQLHGUVAINHD-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.52
Rot. Bonds4

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

propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 25119316) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3,5-dichloro-4-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-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID25119316
Molecular FormulaC21H26Cl2N6O3
Molecular Weight481.38 g/mol
Exact Mass480.14
IUPAC Namepropan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(Cl)cncc4Cl)ncnc32)CC1
InChIInChI=1S/C21H26Cl2N6O3/c1-13(2)32-21(30)28-7-4-14(5-8-28)29-6-3-9-31-18-19(25-12-26-20(18)29)27-17-15(22)10-24-11-16(17)23/h10-14H,3-9H2,1-2H3,(H,24,25,26,27)
InChIKeyIPRQLHGUVAINHD-UHFFFAOYSA-N
XLogP4.52
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[4-[(3,5-dichloro-4-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-[(3,5-dichloro-4-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-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 25119316) is propan-2-yl 4-[4-[(3,5-dichloro-4-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-[(3,5-dichloro-4-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-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(Cl)cncc4Cl)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is IPRQLHGUVAINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3/c1-13(2)32-21(30)28-7-4-14(5-8-28)29-6-3-9-31-18-19(25-12-26-20(18)29)27-17-15(22)10-24-11-16(17)23/h10-14H,3-9H2,1-2H3,(H,24,25,26,27).
What are the key properties of propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 4.52, 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-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25119316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).