(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine

C20H23F2N5O — CID 70305116

IUPAC(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
SMILESCc1cc2nc3c(cn2n1)CN(C1CO[C@H](C2CC(F)=CC=C2F)C(N)C1)C3
InChIInChI=1S/C20H23F2N5O/c1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-4,8,14-15,17,20H,5-7,9-10,23H2,1H3/t14?,15?,17?,20-/m1/s1
InChIKeyAAENPMDXXNMILX-IDQKJFIUSA-N
MW387.43 g/mol
LogP2.56
Rot. Bonds2

About (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine

(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine (PubChem CID 70305116) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
PubChem CID70305116
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
SMILESCc1cc2nc3c(cn2n1)CN(C1CO[C@H](C2CC(F)=CC=C2F)C(N)C1)C3
InChIInChI=1S/C20H23F2N5O/c1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-4,8,14-15,17,20H,5-7,9-10,23H2,1H3/t14?,15?,17?,20-/m1/s1
InChIKeyAAENPMDXXNMILX-IDQKJFIUSA-N
XLogP2.56
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-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-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine?
The IUPAC name of (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine (CID 70305116) is (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine?
The canonical SMILES for (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine is Cc1cc2nc3c(cn2n1)CN(C1CO[C@H](C2CC(F)=CC=C2F)C(N)C1)C3.
What is the InChIKey of (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine?
The InChIKey is AAENPMDXXNMILX-IDQKJFIUSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-11-4-19-24-18-9-26(7-12(18)8-27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-4,8,14-15,17,20H,5-7,9-10,23H2,1H3/t14?,15?,17?,20-/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine?
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine has a molecular weight of 387.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine is sourced from PubChem (CID 70305116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).