(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

C18H19F2N5O — CID 58557125

IUPAC(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C18H19F2N5O/c19-18(20)6-12(7-18)17(26)24-5-1-2-11(10-24)14-8-22-15-9-23-16-13(25(14)15)3-4-21-16/h3-4,8-9,11-12,21H,1-2,5-7,10H2/t11-/m1/s1
InChIKeySQCPTMSPMVRQRR-LLVKDONJSA-N
MW359.38 g/mol
LogP2.96
Rot. Bonds2

About (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 58557125) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
PubChem CID58557125
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C18H19F2N5O/c19-18(20)6-12(7-18)17(26)24-5-1-2-11(10-24)14-8-22-15-9-23-16-13(25(14)15)3-4-21-16/h3-4,8-9,11-12,21H,1-2,5-7,10H2/t11-/m1/s1
InChIKeySQCPTMSPMVRQRR-LLVKDONJSA-N
XLogP2.96
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

piperidin-1-yl(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)methanone
CID 58558107
12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67216754
(3,3-difluoropiperidin-1-yl)-[3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123955937
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
CID 143911881
12-[(1S,2R)-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131266
(4,4-difluorocyclohexyl)-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123767693
N-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
CID 137037738
cyclopentyl 3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
CID 67216699
(3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid;2,2,2-trifluoroethanamine
CID 171928876
12-(4-ethyl-1-methylpyrrolidin-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131151
1-[(3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58557159
12-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58010292

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 58557125) is (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is O=C(C1CC(F)(F)C1)N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
The InChIKey is SQCPTMSPMVRQRR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F2N5O/c19-18(20)6-12(7-18)17(26)24-5-1-2-11(10-24)14-8-22-15-9-23-16-13(25(14)15)3-4-21-16/h3-4,8-9,11-12,21H,1-2,5-7,10H2/t11-/m1/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone has a molecular weight of 359.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58557125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).