4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

C26H34N6O3S — CID 171408594

About 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 171408594) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 171408594
• Molecular Formula: C26H34N6O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.24
• IUPAC Name: 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
• SMILES: C[C@H]1Oc2c(cc(C3CN([C@H]4CCNC4)C3)cc2C2CC2)Nc2ncnc(N3CCS(=O)(=O)CC3)c21
• InChI: InChI=1S/C26H34N6O3S/c1-16-23-25(28-15-29-26(23)31-6-8-36(33,34)9-7-31)30-22-11-18(10-21(17-2-3-17)24(22)35-16)19-13-32(14-19)20-4-5-27-12-20/h10-11,15-17,19-20,27H,2-9,12-14H2,1H3,(H,28,29,30)/t16-,20+/m1/s1
• InChIKey: LGQOIJOKPBLOKN-UZLBHIALSA-N
• XLogP: 2.55
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 171408594) is 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is C[C@H]1Oc2c(cc(C3CN([C@H]4CCNC4)C3)cc2C2CC2)Nc2ncnc(N3CCS(=O)(=O)CC3)c21.

What is the InChIKey of 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is LGQOIJOKPBLOKN-UZLBHIALSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-16-23-25(28-15-29-26(23)31-6-8-36(33,34)9-7-31)30-22-11-18(10-21(17-2-3-17)24(22)35-16)19-13-32(14-19)20-4-5-27-12-20/h10-11,15-17,19-20,27H,2-9,12-14H2,1H3,(H,28,29,30)/t16-,20+/m1/s1.

What are the key properties of 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?

4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 510.66 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 171408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).