1-[3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C26H31FN6O3 — CID 164545343

IUPAC1-[3-[4-(7-fluoro-4-morpholin-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(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C1
InChIInChI=1S/C26H31FN6O3/c1-2-23(34)33-13-19(14-33)31-5-3-17(4-6-31)18-11-21(27)24-22(12-18)30-25-20(15-36-24)26(29-16-28-25)32-7-9-35-10-8-32/h2,11-12,16-17,19H,1,3-10,13-15H2,(H,28,29,30)
InChIKeyKPAIJPUQHOWCQN-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-[4-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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 164545343) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-[3-[4-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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 CID164545343
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name1-[3-[4-(7-fluoro-4-morpholin-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(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C1
InChIInChI=1S/C26H31FN6O3/c1-2-23(34)33-13-19(14-33)31-5-3-17(4-6-31)18-11-21(27)24-22(12-18)30-25-20(15-36-24)26(29-16-28-25)32-7-9-35-10-8-32/h2,11-12,16-17,19H,1,3-10,13-15H2,(H,28,29,30)
InChIKeyKPAIJPUQHOWCQN-UHFFFAOYSA-N
XLogP2.66
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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 164545343) is 1-[3-[4-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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(c3cc(F)c4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)CC2)C1.
What is the InChIKey of 1-[3-[4-(7-fluoro-4-morpholin-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 KPAIJPUQHOWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-2-23(34)33-13-19(14-33)31-5-3-17(4-6-31)18-11-21(27)24-22(12-18)30-25-20(15-36-24)26(29-16-28-25)32-7-9-35-10-8-32/h2,11-12,16-17,19H,1,3-10,13-15H2,(H,28,29,30).
What are the key properties of 1-[3-[4-(7-fluoro-4-morpholin-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-(7-fluoro-4-morpholin-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 494.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(7-fluoro-4-morpholin-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 164545343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).