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

C29H36N6O4S — CID 171408559

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

1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171408559) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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 Name: 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 171408559
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C5CC5)c3)O[C@@H](C)c3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1
• InChI: InChI=1S/C29H36N6O4S/c1-3-25(36)34-7-6-22(16-34)35-14-21(15-35)20-12-23(19-4-5-19)27-24(13-20)32-28-26(18(2)39-27)29(31-17-30-28)33-8-10-40(37,38)11-9-33/h3,12-13,17-19,21-22H,1,4-11,14-16H2,2H3,(H,30,31,32)/t18-,22+/m0/s1
• InChIKey: LFBZELDFKFUREF-PGRDOPGGSA-N
• XLogP: 2.97
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171408559) is 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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)O[C@@H](C)c3c(ncnc3N3CCS(=O)(=O)CC3)N4)C2)C1.

What is the InChIKey of 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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 LFBZELDFKFUREF-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-3-25(36)34-7-6-22(16-34)35-14-21(15-35)20-12-23(19-4-5-19)27-24(13-20)32-28-26(18(2)39-27)29(31-17-30-28)33-8-10-40(37,38)11-9-33/h3,12-13,17-19,21-22H,1,4-11,14-16H2,2H3,(H,30,31,32)/t18-,22+/m0/s1.

What are the key properties of 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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 564.71 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[(5S)-7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-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 171408559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).