(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C28H31FN8O — CID 171624552

IUPAC(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCNCc1cccc(N2c3nc(Nc4ccc(-n5ccnc5)c(F)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C28H31FN8O/c1-27(2)13-23-28(3,16-38-27)20-15-32-26(34-18-8-9-22(21(29)12-18)36-11-10-31-17-36)35-25(20)37(23)24-7-5-6-19(33-24)14-30-4/h5-12,15,17,23,30H,13-14,16H2,1-4H3,(H,32,34,35)/t23-,28-/m1/s1
InChIKeyNRHXDBXXAZHGKX-QDPGVEIFSA-N
MW514.61 g/mol
LogP4.64
Rot. Bonds6

About (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 171624552) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
PubChem CID171624552
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCNCc1cccc(N2c3nc(Nc4ccc(-n5ccnc5)c(F)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C28H31FN8O/c1-27(2)13-23-28(3,16-38-27)20-15-32-26(34-18-8-9-22(21(29)12-18)36-11-10-31-17-36)35-25(20)37(23)24-7-5-6-19(33-24)14-30-4/h5-12,15,17,23,30H,13-14,16H2,1-4H3,(H,32,34,35)/t23-,28-/m1/s1
InChIKeyNRHXDBXXAZHGKX-QDPGVEIFSA-N
XLogP4.64
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The IUPAC name of (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 171624552) is (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.
What is the SMILES notation for (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The canonical SMILES for (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CNCc1cccc(N2c3nc(Nc4ccc(-n5ccnc5)c(F)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.
What is the InChIKey of (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The InChIKey is NRHXDBXXAZHGKX-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-27(2)13-23-28(3,16-38-27)20-15-32-26(34-18-8-9-22(21(29)12-18)36-11-10-31-17-36)35-25(20)37(23)24-7-5-6-19(33-24)14-30-4/h5-12,15,17,23,30H,13-14,16H2,1-4H3,(H,32,34,35)/t23-,28-/m1/s1.
What are the key properties of (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
(1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 514.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-(3-fluoro-4-imidazol-1-ylphenyl)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 171624552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).