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

C16H23ClN4O3 — CID 58293653

IUPACpropan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1
InChIInChI=1S/C16H23ClN4O3/c1-11(2)24-16(22)20-7-4-12(5-8-20)21-6-3-9-23-13-14(17)18-10-19-15(13)21/h10-12H,3-9H2,1-2H3
InChIKeyRTCGVPVOMRZZHJ-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.73
Rot. Bonds2

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

propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate (PubChem CID 58293653) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
PubChem CID58293653
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Namepropan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1
InChIInChI=1S/C16H23ClN4O3/c1-11(2)24-16(22)20-7-4-12(5-8-20)21-6-3-9-23-13-14(17)18-10-19-15(13)21/h10-12H,3-9H2,1-2H3
InChIKeyRTCGVPVOMRZZHJ-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-chloro-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-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate (CID 58293653) is propan-2-yl 4-(4-chloro-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-chloro-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-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate?
The InChIKey is RTCGVPVOMRZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-11(2)24-16(22)20-7-4-12(5-8-20)21-6-3-9-23-13-14(17)18-10-19-15(13)21/h10-12H,3-9H2,1-2H3.
What are the key properties of propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate?
propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate has a molecular weight of 354.84 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58293653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).