9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine

C24H31N5O2 — CID 165114352

IUPAC9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
SMILESc1cc(N2CCOCC2)c2c(n1)Nc1cc([C@@H]3CCCN(C4CNC4)C3)ccc1OC2
InChIInChI=1S/C24H31N5O2/c1-2-18(15-29(7-1)19-13-25-14-19)17-3-4-23-21(12-17)27-24-20(16-31-23)22(5-6-26-24)28-8-10-30-11-9-28/h3-6,12,18-19,25H,1-2,7-11,13-16H2,(H,26,27)/t18-/m1/s1
InChIKeyJDWHJKWPSMTUHA-GOSISDBHSA-N
MW421.55 g/mol
LogP2.71
Rot. Bonds3

About 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine

9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine (PubChem CID 165114352) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
PubChem CID165114352
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
SMILESc1cc(N2CCOCC2)c2c(n1)Nc1cc([C@@H]3CCCN(C4CNC4)C3)ccc1OC2
InChIInChI=1S/C24H31N5O2/c1-2-18(15-29(7-1)19-13-25-14-19)17-3-4-23-21(12-17)27-24-20(16-31-23)22(5-6-26-24)28-8-10-30-11-9-28/h3-6,12,18-19,25H,1-2,7-11,13-16H2,(H,26,27)/t18-/m1/s1
InChIKeyJDWHJKWPSMTUHA-GOSISDBHSA-N
XLogP2.71
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.71
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
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114837
1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 165115465
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
8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
CID 165115307
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
12-methyl-7-morpholin-4-yl-14-[1-[(3R)-pyrrolidin-3-yl]piperidin-4-yl]-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165115467
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
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
9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 171408577
N-[5-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)-2-pyridinyl]prop-2-enamide
CID 165114725

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?
The IUPAC name of 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine (CID 165114352) is 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine.
What is the SMILES notation for 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?
The canonical SMILES for 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine is c1cc(N2CCOCC2)c2c(n1)Nc1cc([C@@H]3CCCN(C4CNC4)C3)ccc1OC2.
What is the InChIKey of 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?
The InChIKey is JDWHJKWPSMTUHA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-2-18(15-29(7-1)19-13-25-14-19)17-3-4-23-21(12-17)27-24-20(16-31-23)22(5-6-26-24)28-8-10-30-11-9-28/h3-6,12,18-19,25H,1-2,7-11,13-16H2,(H,26,27)/t18-/m1/s1.
What are the key properties of 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?
9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine has a molecular weight of 421.55 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine is sourced from PubChem (CID 165114352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).