methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C24H19F4N5O3 — CID 118720426

IUPACmethyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)nc4)c(CO)nn3c21
InChIInChI=1S/C24H19F4N5O3/c1-36-22(35)23(8-13-3-2-4-16(25)7-13)20-15(11-31-23)10-30-21-19(17(12-34)32-33(20)21)14-5-6-18(29-9-14)24(26,27)28/h2-7,9-10,31,34H,8,11-12H2,1H3/t23-/m0/s1
InChIKeyPVBQQPYTDDZWCR-QHCPKHFHSA-N
MW501.44 g/mol
LogP3.16
Rot. Bonds5

About methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720426) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720426
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Namemethyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)nc4)c(CO)nn3c21
InChIInChI=1S/C24H19F4N5O3/c1-36-22(35)23(8-13-3-2-4-16(25)7-13)20-15(11-31-23)10-30-21-19(17(12-34)32-33(20)21)14-5-6-18(29-9-14)24(26,27)28/h2-7,9-10,31,34H,8,11-12H2,1H3/t23-/m0/s1
InChIKeyPVBQQPYTDDZWCR-QHCPKHFHSA-N
XLogP3.16
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720426) is methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)nc4)c(CO)nn3c21.
What is the InChIKey of methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is PVBQQPYTDDZWCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F4N5O3/c1-36-22(35)23(8-13-3-2-4-16(25)7-13)20-15(11-31-23)10-30-21-19(17(12-34)32-33(20)21)14-5-6-18(29-9-14)24(26,27)28/h2-7,9-10,31,34H,8,11-12H2,1H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3-fluorophenyl)methyl]-11-(hydroxymethyl)-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 118720426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).