[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone

C26H26F3N5O2 — CID 159576333

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(N2CCOCC2)c1
InChIInChI=1S/C26H26F3N5O2/c1-32-25(15-10-20(27)23(29)21(28)11-15)19-12-17-3-2-4-22(24(19)31-32)34(17)26(35)16-9-18(14-30-13-16)33-5-7-36-8-6-33/h9-11,13-14,17,22H,2-8,12H2,1H3/t17-,22+/m0/s1
InChIKeyMILJYTRHNZPGTH-HTAPYJJXSA-N
MW497.52 g/mol
LogP4.03
Rot. Bonds3

About [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone (PubChem CID 159576333) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone
PubChem CID159576333
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(N2CCOCC2)c1
InChIInChI=1S/C26H26F3N5O2/c1-32-25(15-10-20(27)23(29)21(28)11-15)19-12-17-3-2-4-22(24(19)31-32)34(17)26(35)16-9-18(14-30-13-16)33-5-7-36-8-6-33/h9-11,13-14,17,22H,2-8,12H2,1H3/t17-,22+/m0/s1
InChIKeyMILJYTRHNZPGTH-HTAPYJJXSA-N
XLogP4.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone (CID 159576333) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(N2CCOCC2)c1.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone?
The InChIKey is MILJYTRHNZPGTH-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-32-25(15-10-20(27)23(29)21(28)11-15)19-12-17-3-2-4-22(24(19)31-32)34(17)26(35)16-9-18(14-30-13-16)33-5-7-36-8-6-33/h9-11,13-14,17,22H,2-8,12H2,1H3/t17-,22+/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone has a molecular weight of 497.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 159576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).