(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine

C21H23F2N5 — CID 127052287

IUPAC(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine
SMILESCc1cc2nc3c(cn2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16-,19+/m1/s1
InChIKeyACTLPXXDVMYWFS-MDZRGWNJSA-N
MW383.45 g/mol
LogP3.30
Rot. Bonds2

About (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine

(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine (PubChem CID 127052287) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine
PubChem CID127052287
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC Name(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine
SMILESCc1cc2nc3c(cn2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16-,19+/m1/s1
InChIKeyACTLPXXDVMYWFS-MDZRGWNJSA-N
XLogP3.30
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine (CID 127052287) is (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine is Cc1cc2nc3c(cn2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.
What is the InChIKey of (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine?
The InChIKey is ACTLPXXDVMYWFS-MDZRGWNJSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-12-6-21-25-20-11-27(9-13(20)10-28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,10,15-16,19H,3-4,8-9,11,24H2,1H3/t15-,16-,19+/m1/s1.
What are the key properties of (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine?
(1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine has a molecular weight of 383.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)cyclohexan-1-amine is sourced from PubChem (CID 127052287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).