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

C27H28F3N7O2 — CID 164545539

IUPAC1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C(F)(F)F)c3)OCc3c(ncnc3-c3cnn(C)c3)N4)C2)CC1
InChIInChI=1S/C27H28F3N7O2/c1-3-23(38)36-6-4-19(5-7-36)37-12-18(13-37)16-8-21(27(28,29)30)25-22(9-16)34-26-20(14-39-25)24(31-15-32-26)17-10-33-35(2)11-17/h3,8-11,15,18-19H,1,4-7,12-14H2,2H3,(H,31,32,34)
InChIKeyKIYUJLUCOOHKOV-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.11
Rot. Bonds4

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

1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164545539) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID164545539
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(c3cc4c(c(C(F)(F)F)c3)OCc3c(ncnc3-c3cnn(C)c3)N4)C2)CC1
InChIInChI=1S/C27H28F3N7O2/c1-3-23(38)36-6-4-19(5-7-36)37-12-18(13-37)16-8-21(27(28,29)30)25-22(9-16)34-26-20(14-39-25)24(31-15-32-26)17-10-33-35(2)11-17/h3,8-11,15,18-19H,1,4-7,12-14H2,2H3,(H,31,32,34)
InChIKeyKIYUJLUCOOHKOV-UHFFFAOYSA-N
XLogP4.11
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.11
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-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 164545539) is 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(c3cc4c(c(C(F)(F)F)c3)OCc3c(ncnc3-c3cnn(C)c3)N4)C2)CC1.
What is the InChIKey of 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KIYUJLUCOOHKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-3-23(38)36-6-4-19(5-7-36)37-12-18(13-37)16-8-21(27(28,29)30)25-22(9-16)34-26-20(14-39-25)24(31-15-32-26)17-10-33-35(2)11-17/h3,8-11,15,18-19H,1,4-7,12-14H2,2H3,(H,31,32,34).
What are the key properties of 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 539.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).