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

C20H23F2N5 — CID 70301847

IUPAC(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESNC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=CC=C1F
InChIInChI=1S/C20H23F2N5/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/h1-2,5-7,13-15,18H,3-4,8-11,23H2/t13?,14-,15?,18?/m1/s1
InChIKeyNKKQQCDEUNOXEA-GGDJBSTQSA-N
MW371.44 g/mol
LogP3.27
Rot. Bonds2

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

(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine (PubChem CID 70301847) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
PubChem CID70301847
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC Name(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESNC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=CC=C1F
InChIInChI=1S/C20H23F2N5/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/h1-2,5-7,13-15,18H,3-4,8-11,23H2/t13?,14-,15?,18?/m1/s1
InChIKeyNKKQQCDEUNOXEA-GGDJBSTQSA-N
XLogP3.27
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine (CID 70301847) is (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine is NC1CC(N2Cc3nn4cccnc4c3C2)CC[C@@H]1C1CC(F)=CC=C1F.
What is the InChIKey of (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 NKKQQCDEUNOXEA-GGDJBSTQSA-N. The full InChI is InChI=1S/C20H23F2N5/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/h1-2,5-7,13-15,18H,3-4,8-11,23H2/t13?,14-,15?,18?/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)cyclohexan-1-amine?
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 371.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-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 70301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).