1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H34N6O4S — CID 171408528

IUPAC1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CC(c3cc4c(c(C5CC5)c3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
InChIInChI=1S/C28H34N6O4S/c1-2-25(35)33-6-5-21(15-33)34-13-20(14-34)19-11-22(18-3-4-18)26-24(12-19)31-27-23(16-38-26)28(30-17-29-27)32-7-9-39(36,37)10-8-32/h2,11-12,17-18,20-21H,1,3-10,13-16H2,(H,29,30,31)/t21-/m0/s1
InChIKeyGWBQEIOUPISLJC-NRFANRHFSA-N
MW550.69 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171408528) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171408528
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CC(c3cc4c(c(C5CC5)c3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
InChIInChI=1S/C28H34N6O4S/c1-2-25(35)33-6-5-21(15-33)34-13-20(14-34)19-11-22(18-3-4-18)26-24(12-19)31-27-23(16-38-26)28(30-17-29-27)32-7-9-39(36,37)10-8-32/h2,11-12,17-18,20-21H,1,3-10,13-16H2,(H,29,30,31)/t21-/m0/s1
InChIKeyGWBQEIOUPISLJC-NRFANRHFSA-N
XLogP2.41
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171408528) is 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N2CC(c3cc4c(c(C5CC5)c3)OCc3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GWBQEIOUPISLJC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-2-25(35)33-6-5-21(15-33)34-13-20(14-34)19-11-22(18-3-4-18)26-24(12-19)31-27-23(16-38-26)28(30-17-29-27)32-7-9-39(36,37)10-8-32/h2,11-12,17-18,20-21H,1,3-10,13-16H2,(H,29,30,31)/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 550.69 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171408528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).