(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C18H23F2N5O2 — CID 53341298

IUPAC(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCOCCN1CC[C@@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C18H23F2N5O2/c1-11(26)17-23-13-9-22-16-12(3-5-21-16)15(13)25(17)14-4-6-24(7-8-27-2)10-18(14,19)20/h3,5,9,11,14,26H,4,6-8,10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyMQFKLAVUITYZLC-BXUZGUMPSA-N
MW379.41 g/mol
LogP2.49
Rot. Bonds5

About (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 53341298) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID53341298
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCOCCN1CC[C@@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIInChI=1S/C18H23F2N5O2/c1-11(26)17-23-13-9-22-16-12(3-5-21-16)15(13)25(17)14-4-6-24(7-8-27-2)10-18(14,19)20/h3,5,9,11,14,26H,4,6-8,10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyMQFKLAVUITYZLC-BXUZGUMPSA-N
XLogP2.49
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Related Compounds

[3-(3,3-difluoro-1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 71229550
2-[3-(1-ethyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
CID 67343421
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 159767771
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 88929918
(1R)-1-[3-(4-imidazol-1-ylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229527
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 53341298) is (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is COCCN1CC[C@@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1.
What is the InChIKey of (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is MQFKLAVUITYZLC-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-11(26)17-23-13-9-22-16-12(3-5-21-16)15(13)25(17)14-4-6-24(7-8-27-2)10-18(14,19)20/h3,5,9,11,14,26H,4,6-8,10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 379.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 53341298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).