4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

C29H36N6O3S — CID 164545485

IUPAC4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESC=C(C#CC)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1
InChIInChI=1S/C29H36N6O3S/c1-4-5-21(3)35-16-24(17-35)33-8-6-22(7-9-33)23-14-20(2)27-26(15-23)32-28-25(18-38-27)29(31-19-30-28)34-10-12-39(36,37)13-11-34/h14-15,19,22,24H,3,6-13,16-18H2,1-2H3,(H,30,31,32)
InChIKeyAIFRVPJTNCDZGI-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.06
Rot. Bonds4

About 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 164545485) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID164545485
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESC=C(C#CC)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1
InChIInChI=1S/C29H36N6O3S/c1-4-5-21(3)35-16-24(17-35)33-8-6-22(7-9-33)23-14-20(2)27-26(15-23)32-28-25(18-38-27)29(31-19-30-28)34-10-12-39(36,37)13-11-34/h14-15,19,22,24H,3,6-13,16-18H2,1-2H3,(H,30,31,32)
InChIKeyAIFRVPJTNCDZGI-UHFFFAOYSA-N
XLogP3.06
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 164545485) is 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-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-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is C=C(C#CC)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3CO4)CC2)C1.
What is the InChIKey of 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is AIFRVPJTNCDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-4-5-21(3)35-16-24(17-35)33-8-6-22(7-9-33)23-14-20(2)27-26(15-23)32-28-25(18-38-27)29(31-19-30-28)34-10-12-39(36,37)13-11-34/h14-15,19,22,24H,3,6-13,16-18H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 548.71 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164545485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).