(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine

C20H21F2N5 — CID 24952087

IUPAC(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14+,18-/m0/s1
InChIKeyHAJWXTFZZCDBAH-IYOUNJFTSA-N
MW369.42 g/mol
LogP2.99
Rot. Bonds2

About (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine

(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine (PubChem CID 24952087) has the molecular formula C20H21F2N5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
PubChem CID24952087
Molecular FormulaC20H21F2N5
Molecular Weight369.42 g/mol
Exact Mass369.18
IUPAC Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14+,18-/m0/s1
InChIKeyHAJWXTFZZCDBAH-IYOUNJFTSA-N
XLogP2.99
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine (CID 24952087) is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine is N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine?
The InChIKey is HAJWXTFZZCDBAH-IYOUNJFTSA-N. The full InChI is InChI=1S/C20H21F2N5/c21-12-2-5-17(22)15(8-12)14-4-3-13(9-18(14)23)26-10-16-19(11-26)25-27-7-1-6-24-20(16)27/h1-2,5-8,13-14,18H,3-4,9-11,23H2/t13-,14+,18-/m0/s1.
What are the key properties of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine?
(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine has a molecular weight of 369.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 24952087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).