9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C23H30N6O2 — CID 171408592

IUPAC9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESc1nc2c(c(N3CCOCC3)n1)COc1ccc(C3CCCN(C4CNC4)C3)cc1N2
InChIInChI=1S/C23H30N6O2/c1-2-17(13-29(5-1)18-11-24-12-18)16-3-4-21-20(10-16)27-22-19(14-31-21)23(26-15-25-22)28-6-8-30-9-7-28/h3-4,10,15,17-18,24H,1-2,5-9,11-14H2,(H,25,26,27)
InChIKeyAKJUDAHHYVOMHC-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.10
Rot. Bonds3

About 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 171408592) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID171408592
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESc1nc2c(c(N3CCOCC3)n1)COc1ccc(C3CCCN(C4CNC4)C3)cc1N2
InChIInChI=1S/C23H30N6O2/c1-2-17(13-29(5-1)18-11-24-12-18)16-3-4-21-20(10-16)27-22-19(14-31-21)23(26-15-25-22)28-6-8-30-9-7-28/h3-4,10,15,17-18,24H,1-2,5-9,11-14H2,(H,25,26,27)
InChIKeyAKJUDAHHYVOMHC-UHFFFAOYSA-N
XLogP2.10
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114352
tert-butyl 3-[3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidine-1-carboxylate;propane
CID 164545338
1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545434
9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 167141727
9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 171408577
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
9-[1-(azetidin-3-yl)piperidin-4-yl]-4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545473
1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545414
1-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114934
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
1-[(3R)-3-[4-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545967
1-[3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545958

Frequently Asked Questions

What is the IUPAC name of 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 171408592) is 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is c1nc2c(c(N3CCOCC3)n1)COc1ccc(C3CCCN(C4CNC4)C3)cc1N2.
What is the InChIKey of 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is AKJUDAHHYVOMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-17(13-29(5-1)18-11-24-12-18)16-3-4-21-20(10-16)27-22-19(14-31-21)23(26-15-25-22)28-6-8-30-9-7-28/h3-4,10,15,17-18,24H,1-2,5-9,11-14H2,(H,25,26,27).
What are the key properties of 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 422.53 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 171408592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).