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

C21H27N5O2 — CID 171408577

IUPAC9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCC1CNCCC1c1ccc2c(c1)Nc1ncnc(N3CCOCC3)c1CO2
InChIInChI=1S/C21H27N5O2/c1-14-11-22-5-4-16(14)15-2-3-19-18(10-15)25-20-17(12-28-19)21(24-13-23-20)26-6-8-27-9-7-26/h2-3,10,13-14,16,22H,4-9,11-12H2,1H3,(H,23,24,25)
InChIKeyAQXWODLNRQXUBD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.66
Rot. Bonds2

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

9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 171408577) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID171408577
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCC1CNCCC1c1ccc2c(c1)Nc1ncnc(N3CCOCC3)c1CO2
InChIInChI=1S/C21H27N5O2/c1-14-11-22-5-4-16(14)15-2-3-19-18(10-15)25-20-17(12-28-19)21(24-13-23-20)26-6-8-27-9-7-26/h2-3,10,13-14,16,22H,4-9,11-12H2,1H3,(H,23,24,25)
InChIKeyAQXWODLNRQXUBD-UHFFFAOYSA-N
XLogP2.66
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 171408592
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
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
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-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
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-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 164545410
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
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
9-(azetidin-3-yl)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545667
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

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 171408577) is 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is CC1CNCCC1c1ccc2c(c1)Nc1ncnc(N3CCOCC3)c1CO2.
What is the InChIKey of 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is AQXWODLNRQXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-11-22-5-4-16(14)15-2-3-19-18(10-15)25-20-17(12-28-19)21(24-13-23-20)26-6-8-27-9-7-26/h2-3,10,13-14,16,22H,4-9,11-12H2,1H3,(H,23,24,25).
What are the key properties of 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 381.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 171408577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).