(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine

C21H23F2N5 — CID 127052288

IUPAC(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESCc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/m0/s1
InChIKeyYKWZEQPGFWMFQD-FCEWJHQRSA-N
MW383.45 g/mol
LogP3.30
Rot. Bonds2

About (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine

(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine (PubChem CID 127052288) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine
PubChem CID127052288
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC Name(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine
SMILESCc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIInChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/m0/s1
InChIKeyYKWZEQPGFWMFQD-FCEWJHQRSA-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,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-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-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine (CID 127052288) is (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine is Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3.
What is the InChIKey of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine?
The InChIKey is YKWZEQPGFWMFQD-FCEWJHQRSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/m0/s1.
What are the key properties of (1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine?
(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-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,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 127052288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).