2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine

C16H23N3O2 — CID 164642709

IUPAC2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
SMILESC1CNC[C@@H](Oc2nc(C3CC3)nc3c2CCOCC3)C1
InChIInChI=1S/C16H23N3O2/c1-2-12(10-17-7-1)21-16-13-5-8-20-9-6-14(13)18-15(19-16)11-3-4-11/h11-12,17H,1-10H2/t12-/m0/s1
InChIKeyHRPFIPGIMRFDPR-LBPRGKRZSA-N
MW289.38 g/mol
LogP1.60
Rot. Bonds3

About 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine

2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine (PubChem CID 164642709) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
PubChem CID164642709
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
SMILESC1CNC[C@@H](Oc2nc(C3CC3)nc3c2CCOCC3)C1
InChIInChI=1S/C16H23N3O2/c1-2-12(10-17-7-1)21-16-13-5-8-20-9-6-14(13)18-15(19-16)11-3-4-11/h11-12,17H,1-10H2/t12-/m0/s1
InChIKeyHRPFIPGIMRFDPR-LBPRGKRZSA-N
XLogP1.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The IUPAC name of 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine (CID 164642709) is 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine.
What is the SMILES notation for 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The canonical SMILES for 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine is C1CNC[C@@H](Oc2nc(C3CC3)nc3c2CCOCC3)C1.
What is the InChIKey of 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The InChIKey is HRPFIPGIMRFDPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-12(10-17-7-1)21-16-13-5-8-20-9-6-14(13)18-15(19-16)11-3-4-11/h11-12,17H,1-10H2/t12-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine has a molecular weight of 289.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3S)-piperidin-3-yl]oxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine is sourced from PubChem (CID 164642709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).