1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone

C27H36N6O4S — CID 172875048

IUPAC1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
InChIInChI=1S/C27H36N6O4S/c1-17-12-21(20-4-6-31(7-5-20)22-14-33(15-22)19(3)34)13-23-25(17)37-18(2)24-26(30-23)28-16-29-27(24)32-8-10-38(35,36)11-9-32/h12-13,16,18,20,22H,4-11,14-15H2,1-3H3,(H,28,29,30)/t18-/m1/s1
InChIKeyVFSZSVNLAQBKOO-GOSISDBHSA-N
MW540.69 g/mol
LogP2.63
Rot. Bonds3

About 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone

1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone (PubChem CID 172875048) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone
PubChem CID172875048
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
InChIInChI=1S/C27H36N6O4S/c1-17-12-21(20-4-6-31(7-5-20)22-14-33(15-22)19(3)34)13-23-25(17)37-18(2)24-26(30-23)28-16-29-27(24)32-8-10-38(35,36)11-9-32/h12-13,16,18,20,22H,4-11,14-15H2,1-3H3,(H,28,29,30)/t18-/m1/s1
InChIKeyVFSZSVNLAQBKOO-GOSISDBHSA-N
XLogP2.63
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone (CID 172875048) is 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1.
What is the InChIKey of 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone?
The InChIKey is VFSZSVNLAQBKOO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-17-12-21(20-4-6-31(7-5-20)22-14-33(15-22)19(3)34)13-23-25(17)37-18(2)24-26(30-23)28-16-29-27(24)32-8-10-38(35,36)11-9-32/h12-13,16,18,20,22H,4-11,14-15H2,1-3H3,(H,28,29,30)/t18-/m1/s1.
What are the key properties of 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone?
1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone has a molecular weight of 540.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 172875048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).