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

C23H32N6O3 — CID 25119314

IUPACpropan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)C)CC2)c(C)n1
InChIInChI=1S/C23H32N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,24,25,27)
InChIKeyHQWAQQJMAXXMNC-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.83
Rot. Bonds4

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

propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 25119314) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
PubChem CID25119314
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Namepropan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)C)CC2)c(C)n1
InChIInChI=1S/C23H32N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,24,25,27)
InChIKeyHQWAQQJMAXXMNC-UHFFFAOYSA-N
XLogP3.83
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[4-[(2,6-dimethyl-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-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 25119314) is propan-2-yl 4-[4-[(2,6-dimethyl-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-[(2,6-dimethyl-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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1ccc(Nc2ncnc3c2OCCCN3C2CCN(C(=O)OC(C)C)CC2)c(C)n1.
What is the InChIKey of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is HQWAQQJMAXXMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-15(2)32-23(30)28-11-8-18(9-12-28)29-10-5-13-31-20-21(24-14-25-22(20)29)27-19-7-6-16(3)26-17(19)4/h6-7,14-15,18H,5,8-13H2,1-4H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.83, 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-[(2,6-dimethyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25119314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).