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

C24H29ClFN5O2 — CID 172769424

IUPAC2-[(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
SMILESOc1cccc(F)c1-c1nc(N2CCN3CCC[C@@H]3C2)c2c(c1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C24H29ClFN5O2/c25-21-22(20-18(26)4-1-5-19(20)32)28-24(31-10-9-29-7-2-3-15(29)12-31)17-13-30-8-6-27-11-16(30)14-33-23(17)21/h1,4-5,15-16,27,32H,2-3,6-14H2/t15-,16-/m1/s1
InChIKeyMTEPFRODMHCUBK-HZPDHXFCSA-N
MW473.98 g/mol
LogP2.70
Rot. Bonds2

About 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

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 (PubChem CID 172769424) has the molecular formula C24H29ClFN5O2 and a molecular weight of 473.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172769424
Molecular FormulaC24H29ClFN5O2
Molecular Weight473.98 g/mol
Exact Mass473.20
IUPAC Name2-[(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
SMILESOc1cccc(F)c1-c1nc(N2CCN3CCC[C@@H]3C2)c2c(c1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C24H29ClFN5O2/c25-21-22(20-18(26)4-1-5-19(20)32)28-24(31-10-9-29-7-2-3-15(29)12-31)17-13-30-8-6-27-11-16(30)14-33-23(17)21/h1,4-5,15-16,27,32H,2-3,6-14H2/t15-,16-/m1/s1
InChIKeyMTEPFRODMHCUBK-HZPDHXFCSA-N
XLogP2.70
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(3S)-4-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-1,3-dimethylpiperazin-2-one
CID 172862303
(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820585
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820813
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820916
(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
(11R)-4-(8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870620
(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820381
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
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
(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cccc(F)c1-c1nc(N2CCN3CCC[C@@H]3C2)c2c(c1Cl)OC[C@H]1CNCCN1C2.
What is the InChIKey of 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?
The InChIKey is MTEPFRODMHCUBK-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H29ClFN5O2/c25-21-22(20-18(26)4-1-5-19(20)32)28-24(31-10-9-29-7-2-3-15(29)12-31)17-13-30-8-6-27-11-16(30)14-33-23(17)21/h1,4-5,15-16,27,32H,2-3,6-14H2/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.98 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172769424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).