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

C21H25N5O3S — CID 164545297

IUPAC4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncnc3c2COc2c(cc(C4CNC4)cc2C2CC2)N3)CC1
InChIInChI=1S/C21H25N5O3S/c27-30(28)5-3-26(4-6-30)21-17-11-29-19-16(13-1-2-13)7-14(15-9-22-10-15)8-18(19)25-20(17)23-12-24-21/h7-8,12-13,15,22H,1-6,9-11H2,(H,23,24,25)
InChIKeyURNNNUCMGOSRLO-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.91
Rot. Bonds3

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

4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 164545297) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID164545297
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncnc3c2COc2c(cc(C4CNC4)cc2C2CC2)N3)CC1
InChIInChI=1S/C21H25N5O3S/c27-30(28)5-3-26(4-6-30)21-17-11-29-19-16(13-1-2-13)7-14(15-9-22-10-15)8-18(19)25-20(17)23-12-24-21/h7-8,12-13,15,22H,1-6,9-11H2,(H,23,24,25)
InChIKeyURNNNUCMGOSRLO-UHFFFAOYSA-N
XLogP1.91
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 164545297) is 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ncnc3c2COc2c(cc(C4CNC4)cc2C2CC2)N3)CC1.
What is the InChIKey of 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is URNNNUCMGOSRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c27-30(28)5-3-26(4-6-30)21-17-11-29-19-16(13-1-2-13)7-14(15-9-22-10-15)8-18(19)25-20(17)23-12-24-21/h7-8,12-13,15,22H,1-6,9-11H2,(H,23,24,25).
What are the key properties of 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 427.53 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(azetidin-3-yl)-7-cyclopropyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164545297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).