3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol

C25H31ClFN3O3 — CID 155684231

IUPAC3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
SMILESOc1cccc(Cl)c1-c1c(OCCN2CCCCC2)cc2c(c1F)OCC1CNCCN1C2
InChIInChI=1S/C25H31ClFN3O3/c26-19-5-4-6-20(31)22(19)23-21(32-12-11-29-8-2-1-3-9-29)13-17-15-30-10-7-28-14-18(30)16-33-25(17)24(23)27/h4-6,13,18,28,31H,1-3,7-12,14-16H2
InChIKeyKMMCGUQMFSFFLH-UHFFFAOYSA-N
MW475.99 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol

3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol (PubChem CID 155684231) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
PubChem CID155684231
Molecular FormulaC25H31ClFN3O3
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC Name3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
SMILESOc1cccc(Cl)c1-c1c(OCCN2CCCCC2)cc2c(c1F)OCC1CNCCN1C2
InChIInChI=1S/C25H31ClFN3O3/c26-19-5-4-6-20(31)22(19)23-21(32-12-11-29-8-2-1-3-9-29)13-17-15-30-10-7-28-14-18(30)16-33-25(17)24(23)27/h4-6,13,18,28,31H,1-3,7-12,14-16H2
InChIKeyKMMCGUQMFSFFLH-UHFFFAOYSA-N
XLogP3.88
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol with MolForge

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Related Compounds

3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
CID 155684416
(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684178
2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
CID 155684383
2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol
CID 155684191
(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine
CID 155684545
(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684517
3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol
CID 155684222
3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
CID 167132984
2-[(11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172769424
4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine
CID 163361619
2-[(11R)-7-chloro-4-[(2S,4S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172747142
1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
CID 43162548

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol?
The IUPAC name of 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol (CID 155684231) is 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol.
What is the SMILES notation for 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol?
The canonical SMILES for 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol is Oc1cccc(Cl)c1-c1c(OCCN2CCCCC2)cc2c(c1F)OCC1CNCCN1C2.
What is the InChIKey of 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol?
The InChIKey is KMMCGUQMFSFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O3/c26-19-5-4-6-20(31)22(19)23-21(32-12-11-29-8-2-1-3-9-29)13-17-15-30-10-7-28-14-18(30)16-33-25(17)24(23)27/h4-6,13,18,28,31H,1-3,7-12,14-16H2.
What are the key properties of 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol?
3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol has a molecular weight of 475.99 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol is sourced from PubChem (CID 155684231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).