1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H33N5O3 — CID 164545414

IUPAC1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncnc(C5CCOCC5)c3CO4)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-2-25(33)32-14-21(15-32)31-9-5-18(6-10-31)20-3-4-24-23(13-20)30-27-22(16-35-24)26(28-17-29-27)19-7-11-34-12-8-19/h2-4,13,17-19,21H,1,5-12,14-16H2,(H,28,29,30)
InChIKeyRHRRVXAIIWPNLF-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.58
Rot. Bonds4

About 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545414) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID164545414
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncnc(C5CCOCC5)c3CO4)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-2-25(33)32-14-21(15-32)31-9-5-18(6-10-31)20-3-4-24-23(13-20)30-27-22(16-35-24)26(28-17-29-27)19-7-11-34-12-8-19/h2-4,13,17-19,21H,1,5-12,14-16H2,(H,28,29,30)
InChIKeyRHRRVXAIIWPNLF-UHFFFAOYSA-N
XLogP3.58
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545414) is 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3ncnc(C5CCOCC5)c3CO4)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is RHRRVXAIIWPNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-2-25(33)32-14-21(15-32)31-9-5-18(6-10-31)20-3-4-24-23(13-20)30-27-22(16-35-24)26(28-17-29-27)19-7-11-34-12-8-19/h2-4,13,17-19,21H,1,5-12,14-16H2,(H,28,29,30).
What are the key properties of 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).