(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

C21H24F3N5 — CID 70304355

IUPAC(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCc1cc2nc3c(cn2n1)CN(C1CC[C@H](C2CC(F)=C(F)C=C2F)C(N)C1)C3
InChIInChI=1S/C21H24F3N5/c1-11-4-21-26-20-10-28(8-12(20)9-29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,7,9,13-15,19H,2-3,5-6,8,10,25H2,1H3/t13?,14-,15?,19?/m1/s1
InChIKeyJJHKIFWDSVLKHV-NESBLYBOSA-N
MW403.45 g/mol
LogP3.87
Rot. Bonds2

About (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 70304355) has the molecular formula C21H24F3N5 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID70304355
Molecular FormulaC21H24F3N5
Molecular Weight403.45 g/mol
Exact Mass403.20
IUPAC Name(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCc1cc2nc3c(cn2n1)CN(C1CC[C@H](C2CC(F)=C(F)C=C2F)C(N)C1)C3
InChIInChI=1S/C21H24F3N5/c1-11-4-21-26-20-10-28(8-12(20)9-29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,7,9,13-15,19H,2-3,5-6,8,10,25H2,1H3/t13?,14-,15?,19?/m1/s1
InChIKeyJJHKIFWDSVLKHV-NESBLYBOSA-N
XLogP3.87
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 70304355) is (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is Cc1cc2nc3c(cn2n1)CN(C1CC[C@H](C2CC(F)=C(F)C=C2F)C(N)C1)C3.
What is the InChIKey of (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is JJHKIFWDSVLKHV-NESBLYBOSA-N. The full InChI is InChI=1S/C21H24F3N5/c1-11-4-21-26-20-10-28(8-12(20)9-29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,7,9,13-15,19H,2-3,5-6,8,10,25H2,1H3/t13?,14-,15?,19?/m1/s1.
What are the key properties of (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
(2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 403.45 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 70304355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).