(1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C21H22FN5O3S — CID 67343355

IUPAC(1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1F
InChIInChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13-,16?,18?/m1/s1
InChIKeyRZYLAOJCIWULPD-IMUUDWKMSA-N
MW443.50 g/mol
LogP2.55
Rot. Bonds4

About (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67343355) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID67343355
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name(1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1F
InChIInChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13-,16?,18?/m1/s1
InChIKeyRZYLAOJCIWULPD-IMUUDWKMSA-N
XLogP2.55
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67343355) is (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1F.
What is the InChIKey of (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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 RZYLAOJCIWULPD-IMUUDWKMSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13-,16?,18?/m1/s1.
What are the key properties of (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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 443.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[10-(benzenesulfonyl)-3-(3-fluoropiperidin-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 67343355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).